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Records |
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Author |
Masir, M.R.; Vasilopoulos, P.; Peeters, F.M. |
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Title |
Kronig-Penney model of scalar and vector potentials in graphene |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
22 |
Issue |
46 |
Pages |
465302,1-465302,10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We consider a one-dimensional (1D) superlattice (SL) on graphene consisting of very high and very thin (δ-function) magnetic and potential barriers with zero average potential and zero magnetic field. We calculate the energy spectrum analytically, study it in different limiting cases, and determine the condition under which an electron beam incident on an SL is highly collimated along its direction. In the absence of the magnetic SL the collimation is very sensitive to the value of W/Ws and is optimal for W/Ws = 1, where W is the distance between the positive and negative barriers and L = W + Ws is the size of the unit cell. In the presence of only the magnetic SL the collimation decreases and the symmetry of the spectrum around ky is broken for W/Ws\neq 1 . In addition, a gap opens which depends on the strength of the magnetic field. We also investigate the effect of spatially separated potential and magnetic δ-function barriers and predict a better collimation in specific cases. |
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Place of Publication |
London |
Editor |
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Wos |
000283838800004 |
Publication Date |
2010-11-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
41 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI), the Belgian Science Policy (IAP), and the Canadian NSERC Grant No. OGP0121756. ; |
Approved  |
Most recent IF: 2.649; 2010 IF: 2.332 |
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Call Number |
UA @ lucian @ c:irua:85807 |
Serial |
1767 |
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Author |
Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
The quasiparticle band structure of zincblende and rocksalt ZnO |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
22 |
Issue |
12 |
Pages |
125505,1-125505,7 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the pd hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong pd hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn20 + pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ~ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong pd hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV. |
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Corporate Author |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000275496600010 |
Publication Date |
2010-03-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
53 |
Open Access |
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Notes |
Iwt; Fwo; Bof-Nio |
Approved |
Most recent IF: 2.649; 2010 IF: 2.332 |
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Call Number |
UA @ lucian @ c:irua:81531 |
Serial |
2802 |
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Author |
Ferreira, W.P.; Farias, G.A.; Peeters, F.M. |
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Title |
A two-component mixture of charged particles confined in a channel: melting |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
22 |
Issue |
28 |
Pages |
11 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The melting of a binary system of charged particles confined in a quasi-one-dimensional parabolic channel is studied through Monte Carlo simulations. At zero temperature the particles are ordered in parallel chains. The melting is anisotropic and different melting temperatures are obtained according to the spatial direction, and the different kinds of particles present in the system. Melting is very different for the single-, two- and four-chain configurations. A temperature induced structural phase transition is found between two different four-chain ordered states which is absent in the mono-disperse system. In the mixed regime, where the two kinds of particles are only slightly different, melting is almost isotropic and a thermally induced homogeneous distribution of the distinct kinds of charges is observed. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000279257300023 |
Publication Date |
2010-06-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
10 |
Open Access |
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Notes |
; This work was supported by CNPq, the Flemish Science Foundation (FWO-V1) and the bilateral program between Flanders and Brazil. ; |
Approved |
Most recent IF: 2.649; 2010 IF: 2.332 |
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Call Number |
UA @ lucian @ c:irua:83862 |
Serial |
3771 |
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Author |
Neek-Amal, M.; Peeters, F.M. |
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Title |
Buckled circular monolayer graphene : a graphene nano-bowl |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
23 |
Issue |
4 |
Pages |
045002-045002,8 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate the stability of circular monolayer graphene subjected to a radial load using non-equilibrium molecular dynamics simulations. When monolayer graphene is radially stressed, after some small circular strain (~0.4%) it buckles and bends into a new bowl-like shape. Young's modulus is calculated from the linear relation between stress and strain before the buckling threshold, which is in agreement with experimental results. The prediction of elasticity theory for the buckling threshold of a radially stressed plate is presented and its results are compared to the one of our atomistic simulation. The Jarzynski equality is used to estimate the difference between the free energy of the non-compressed states and the buckled states. From a calculation of the free energy we obtain the optimum radius for which the system feels the minimum boundary stress. |
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Corporate Author |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000286142800003 |
Publication Date |
2010-12-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
27 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 2.649; 2011 IF: 2.546 |
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Call Number |
UA @ lucian @ c:irua:88043 |
Serial |
259 |
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Author |
Masir, M.R.; Vasilopoulos, P.; Peeters, F.M. |
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Title |
Graphene in inhomogeneous magnetic fields : bound, quasi-bound and scattering states |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
23 |
Issue |
31 |
Pages |
315301,1-315301,14 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The electron states in graphene-based magnetic dot and magnetic ring structures and combinations of both are investigated. The corresponding spectra are studied as a function of the radii, the strengths of the inhomogeneous magnetic field and of a uniform background field, the strength of an electrostatic barrier and the angular momentum quantum number. In the absence of an external magnetic field we have only long-lived quasi-bound and scattering states and we assess their influence on the density of states. In addition, we consider elastic electron scattering by a magnetic dot, whose average B vanishes, and show that the Hall and longitudinal resistivities, as a function of the Fermi energy, exhibit a pronounced oscillatory structure due to the presence of quasi-bound states. Depending on the dot parameters this oscillatory structure differs substantially for energies below and above the first Landau level. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000293008900002 |
Publication Date |
2011-07-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
38 |
Open Access |
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Notes |
; This work was supported by the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE, the Canadian NSERC grant no. OGP0121756 and the Belgian Science Policy (IAP). We acknowledge discussions and correspondence with Professor A Matulis. ; |
Approved |
Most recent IF: 2.649; 2011 IF: 2.546 |
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Call Number |
UA @ lucian @ c:irua:91176 |
Serial |
1372 |
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Author |
Varley, J.B.; Peelaers, H.; Janotti, A.; van de Walle, C.G. |
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Title |
Hydrogenated cation vacancies in semiconducting oxides |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
23 |
Issue |
33 |
Pages |
334212,1-334212,9 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first-principles calculations we have studied the electronic and structural properties of cation vacancies and their complexes with hydrogen impurities in SnO2, In2O3 and β-Ga2O3. We find that cation vacancies have high formation energies in SnO2 and In2O3 even in the most favorable conditions. Their formation energies are significantly lower in β-Ga2O3. Cation vacancies, which are compensating acceptors, strongly interact with H impurities resulting in complexes with low formation energies and large binding energies, stable up to temperatures over 730 °C. Our results indicate that hydrogen has beneficial effects on the conductivity of transparent conducting oxides: it increases the carrier concentration by acting as a donor in the form of isolated interstitials, and by passivating compensating acceptors such as cation vacancies; in addition, it potentially enhances carrier mobility by reducing the charge of negatively charged scattering centers. We have also computed vibrational frequencies associated with the isolated and complexed hydrogen, to aid in the microscopic identification of centers observed by vibrational spectroscopy. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000294060600014 |
Publication Date |
2011-08-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
125 |
Open Access |
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Notes |
; We gratefully acknowledge useful discussions with M D Mc-Cluskey, O Bierwagen and J Speck. The work was supported by the NSF MRSEC Program (DMR05-20415), the Flemish Science Foundation (FWO-VI), the Belgian American Educational Foundation, and by Saint-Gobain Research, and made use of computing facilities at CNSI (NSF grant No. CHE-0321368), TeraGrid and TACC (NSF grant No. DMR070072N), and NERSC (DOE Office of Science Contract No. DE-AC02-05CH11231). ; |
Approved |
Most recent IF: 2.649; 2011 IF: 2.546 |
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Call Number |
UA @ lucian @ c:irua:92415 |
Serial |
1534 |
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Author |
Hao, Y.L.; Djotyan, A.P.; Avetisyan, A.A.; Peeters, F.M. |
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Title |
D- shallow donor near a semiconductor-metal and a semiconductor-dielectric interface |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
23 |
Issue |
11 |
Pages |
115303,1-115313,9 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The ground state energy and the extent of the wavefunction of a negatively charged donor (D − ) located near a semiconductormetal or a semiconductordielectric interface are obtained. We apply the effective mass approximation and use a variational two-electron wavefunction that takes into account the influence of all image charges that arise due to the presence of the interface, as well as the correlation between the two electrons bound to the donor. For a semiconductormetal interface, the D − binding energy is enhanced for donor positions d > 1.5aB (aB is the effective Bohr radius) due to the additional attraction of the electrons with their images. When the donor approaches the interface (i.e. d < 1.5aB) the D − binding energy drops and eventually it becomes unbound. For a semiconductordielectric (or a semiconductorvacuum) interface the D − binding energy is reduced for any donor position as compared to the bulk case and the system becomes rapidly unbound when the donor approaches the interface. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000287969200013 |
Publication Date |
2011-03-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
5 |
Open Access |
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Notes |
; This work was supported by the Belgian Science Policy (IAP) and the Brazilian Science Foundation CNPq. One of us (AAA) was supported by a fellowship from the Belgian Federal Science Policy Office (IAP). ; |
Approved |
Most recent IF: 2.649; 2011 IF: 2.546 |
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Call Number |
UA @ lucian @ c:irua:88828 |
Serial |
3528 |
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Author |
Rakhimov, K.Y.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
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Title |
Wavepacket scattering of Dirac and Schrödinger particles on potential and magnetic barriers |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
23 |
Issue |
27 |
Pages |
275801,1-275801,16 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate the dynamics of a charged particle moving in a graphene layer and in a two-dimensional electron gas, where it obeys the Dirac and the Schrödinger equations, respectively. The charge carriers are described as Gaussian wavepackets. The dynamics of the wavepackets is studied numerically by solving both quantum-mechanical and relativistic equations of motion. The scattering of such wavepackets by step-like magnetic and potential barriers is analysed for different values of wavepacket energy and width. We find: (1) that the average position of the wavepacket does not coincide with the classical trajectory, and (2) that, for slanted incidence, the path of the centre of mass of the wavepacket does not have to penetrate the barrier during the scattering process. Trembling motion of the charged particle in graphene is observed in the absence of an external magnetic field and can be enhanced by a substrate-induced mass term. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000291993600009 |
Publication Date |
2011-06-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
32 |
Open Access |
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Notes |
; Discussions with A Matulis are gratefully acknowledged. KR is beneficiary of a mobility grant from the Belgian Federal Science Policy Office, co-funded by the European Commission and was supported in part by a grant of the Third World Academy of Sciences (ref. 09-188 RG/PHYS/AS-I). In addition, this work was financially supported by CNPq, under contract NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES, the Bilateral programme between Flanders and Brazil, the joint project CNPq-FWO, the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 2.649; 2011 IF: 2.546 |
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Call Number |
UA @ lucian @ c:irua:90880 |
Serial |
3908 |
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Author |
Sena, S.H.R.; Pereira, J.M.; Farias, G.A.; Peeters, F.M.; Costa Filho, R.N. |
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Title |
The electronic properties of graphene and graphene ribbons under simple shear strain |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
24 |
Issue |
37 |
Pages |
375301 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A tight-binding model is used to study the energy band of graphene and graphene ribbon under simple shear strain. The ribbon consists of lines of carbon atoms in an armchair or zigzag orientation where a simple shear strain is applied in the x-direction keeping the atomic distances in the y-direction unchanged. Such modification in the lattice gives an energy band that differs in several aspects from the one without any shear and with pure shear. The changes in the spectrum depend on the line displacement of the ribbon, and also on the modified hopping parameter. It is also shown that this simple shear strain tunes the electronic properties of both graphene and graphene ribbon, opening and closing energy gaps for different displacements of the system. The modified density of states is also shown. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000308202700011 |
Publication Date |
2012-08-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
15 |
Open Access |
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Notes |
; This work was supported by CNPq (RNCF), the National Council for the Improvement of Higher Education (CAPES), the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), and the bilateral program between Flanders and Brazil. ; |
Approved |
Most recent IF: 2.649; 2012 IF: 2.355 |
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Call Number |
UA @ lucian @ c:irua:101838 |
Serial |
1000 |
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Author |
Dixit, H.; Saniz, R.; Cottenier, S.; Lamoen, D.; Partoens, B. |
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Title |
Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
24 |
Issue |
20 |
Pages |
205503-205503,9 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We present electronic band structures of transparent oxides calculated using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. We studied the basic n-type conducting binary oxides In2O3, ZnO, CdO and SnO2 along with the p-type conducting ternary oxides delafossite CuXO2 (X = Al, Ga, In) and spinel ZnX2O4 (X = Co, Rh, Ir). The results are presented for calculated band gaps and effective electron masses. We discuss the improvements in the band gap determination using TB-mBJ compared to the standard generalized gradient approximation (GGA) in density functional theory (DFT) and also compare the electronic band structure with available results from the quasiparticle GW method. It is shown that the calculated band gaps compare well with the experimental and GW results, although the electron effective mass is generally overestimated. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000303507100009 |
Publication Date |
2012-04-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
113 |
Open Access |
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Notes |
Iwt; Fwo |
Approved |
Most recent IF: 2.649; 2012 IF: 2.355 |
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| |
Call Number |
UA @ lucian @ c:irua:98222 |
Serial |
1017 |
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Author |
Kishore, V.V.R.; Čukarić, N.; Partoens, B.; Tadić, M.; Peeters, F.M. |
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Title |
Hole subbands in freestanding nanowires : six-band versus eight-band k.p modelling |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
24 |
Issue |
13 |
Pages |
135302-135302,10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The electronic structure of GaAs, InAs and InSb nanowires is studied using the six-band and the eight-band k.p models. The effect of the different Luttinger-like parameters (in the eight-band model) on the hole band structure is investigated. Although GaAs nanostructures are often treated within a six-band model because of the large bandgap, it is shown that an eight-band model is necessary for a correct description of its hole spectrum. The camel-back structure usually found in the six-band model is not always present in the eight-band model. This camel-back structure depends on the interaction between light and heavy holes, especially the ones with opposite spin. The latter effect is less pronounced in an eight-band model, but could be very sensitive to the Kane inter-band energy (E-P) value. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000302120100007 |
Publication Date |
2012-03-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
13 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), Belgian Science Policy (IAP) and the Ministry of Education and Science of Serbia. ; |
Approved |
Most recent IF: 2.649; 2012 IF: 2.355 |
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Call Number |
UA @ lucian @ c:irua:97763 |
Serial |
1479 |
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Author |
Singh, K.; Maignan, A.; Simon, C.; Kumar, S.; Martin, C.; Lebedev, O.; Turner, S.; Van Tendeloo, G. |
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Title |
Magnetodielectric CuCr0.5V0.5O2 : an example of a magnetic and dielectric multiglass |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
24 |
Issue |
22 |
Pages |
226002-226002,4 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The complex dielectric susceptibility and spin glass properties of polycrystalline CuCr0.5V 0.5O2 delafossite have been investigated. Electron diffraction, high resolution electron microscopy and electron energy loss spectroscopy show that the Cr3+ and V 3+ magnetic cations are randomly distributed on the triangular network of CdI2-type layers. In contrast to CuCrO2, CuCr0.5V 0.5O2 exhibits two distinctive (magnetic and electric) glassy states evidenced by memory effects in electric and magnetic susceptibilities. A large magnetodielectric coupling is observed at low temperature. |
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Corporate Author |
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Thesis |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000304873300027 |
Publication Date |
2012-05-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
19 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.649; 2012 IF: 2.355 |
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Call Number |
UA @ lucian @ c:irua:98380 |
Serial |
1916 |
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Author |
Chen, Y.; Shanenko, A.A.; Croitoru, M.D.; Peeters, F.M. |
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Title |
Quantum cascades in nano-engineered superconductors : geometrical, thermal and paramagnetic effects |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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| |
Volume |
24 |
Issue |
26 |
Pages |
265702 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The effect of a parallel magnetic field on the orbital motion of electrons in high-quality superconducting nanowires resulting in a superconductor-to-normal transition which occurs through a cascade of jumps in the order parameter as a function of the magnetic field. Such cascades originate from the transverse size quantization that splits the conduction band into a series of subbands. Here, based on a numerical solution of the Bogoliubov-de Gennes equations for a hollow nanocylinder, we investigate how the quantum-size cascades depend on the confining geometry, i.e., by changing the cylinder radius R and its thickness d we cover the range from the nanowire-like to the nanofilm-like regime. The cascades are shown to become much less pronounced when increasing R/d, i.e., when the nanofilm-like regime is approached. When the temperature is non-zero they are thermally smoothed. This includes the spin-magnetic-field interaction which reduces the critical (depairing) parallel magnetic field H-c,H-parallel to but does not have any qualitative effect on the quantum cascades. From our calculations it is seen that the paramagnetic limiting field H-par significantly exceeds H-c,H-parallel to even in extremely narrow nanocylinders, i.e., when R, d are down to a few nanometers, and H-c,H-parallel to is only about 10% larger when switching-off the spin-magnetic-field interaction in this case. Both characteristic fields, H-c,H-parallel to and H-par, exhibit pronounced quantum-size oscillations. We demonstrate that the quantum cascades and the quantum-size oscillations survive in the presence of surface roughness. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000305640800014 |
Publication Date |
2012-06-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
6 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI) and the ESF-AQDJJ network. MDC acknowledges the support of the EU Marie Curie IEF Action (Grant Agreement No. PIEF-GA-2009-235486-ScQSR). ; |
Approved |
Most recent IF: 2.649; 2012 IF: 2.355 |
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Call Number |
UA @ lucian @ c:irua:100281 |
Serial |
2773 |
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Author |
Chen, Y.; Shanenko, A.A.; Perali, A.; Peeters, F.M. |
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Title |
Superconducting nanofilms : molecule-like pairing induced by quantum confinement |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
24 |
Issue |
18 |
Pages |
185701-185701,8 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Quantum confinement of the perpendicular motion of electrons in single-crystalline metallic superconducting nanofilms splits the conduction band into a series of single-electron subbands. A distinctive feature of such a nanoscale multi-band superconductor is that the energetic position of each subband can vary significantly with changing nanofilm thickness, substrate material, protective cover and other details of the fabrication process. It can occur that the bottom of one of the available subbands is situated in the vicinity of the Fermi level. We demonstrate that the character of the superconducting pairing in such a subband changes dramatically and exhibits a clear molecule-like trend, which is very similar to the well-known crossover from the Bardeen-Cooper-Schrieffer regime to Bose-Einstein condensation (BCS-BEC) observed in trapped ultracold fermions. For Pb nanofilms with thicknesses of 4 and 5 monolayers (MLs) this will lead to a spectacular scenario: up to half of all the Cooper pairs nearly collapse, shrinking in the lateral size (parallel to the nanofilm) down to a few nanometers. As a result, the superconducting condensate will be a coherent mixture of almost molecule-like fermionic pairs with ordinary, extended Cooper pairs. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000303500900018 |
Publication Date |
2012-04-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
26 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl). AAS thanks A Bianconi, M D Croitoru and A V Vagov for useful discussions. AAS acknowledges the hospitality and fruitful interactions with G C Strinati, P Pieri and D Neilson during his visit to the University of Camerino, supported by the School of Advanced Studies of the University of Camerino. ; |
Approved |
Most recent IF: 2.649; 2012 IF: 2.355 |
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Call Number |
UA @ lucian @ c:irua:98223 |
Serial |
3357 |
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Author |
Lajevardipour, A.; Neek-Amal, M.; Peeters, F.M. |
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Title |
Thermomechanical properties of graphene : valence force field model approach |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
24 |
Issue |
17 |
Pages |
175303-175303,8 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using the valence force field model of Perebeinos and Tersoff (2009 Phys. Rev. B 79 241409(R)), different energy modes of suspended graphene subjected to tensile or compressive strain are studied. By carrying out Monte Carlo simulations it is found that: (i) only for small strains (vertical bar epsilon vertical bar (sic) 0.02) is the total energy symmetrical in the strain, while it behaves completely differently beyond this threshold; (ii) the important energy contributions in stretching experiments are stretching, angle bending, an out-of-plane term, and a term that provides repulsion against pi-pi misalignment; (iii) in compressing experiments the two latter terms increase rapidly, and beyond the buckling transition stretching and bending energies are found to be constant; (iv) from stretching-compressing simulations we calculated the Young's modulus at room temperature 350 +/- 3.15 N m(-1), which is in good agreement with experimental results (340 +/- 50 N m(-1)) and with ab initio results (322-353) N m(-1); (v) molar heat capacity is estimated to be 24.64 J mol(-1) K-1 which is comparable with the Dulong-Petit value, i. e. 24.94 J mol(-1) K-1, and is almost independent of the strain; (vi) nonlinear scaling properties are obtained from height-height correlations at finite temperature; (vii) the used valence force field model results in a temperature independent bending modulus for graphene, and (viii) the Gruneisen parameter is estimated to be 0.64. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000303499700012 |
Publication Date |
2012-04-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
29 |
Open Access |
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Notes |
; We acknowledge helpful comments by V Perebeinos, S Costamagna, A Fasolino and J H Los. This work was supported by the Flemish science foundation (FWO-Vl) and the Belgium Science Policy (IAP). ; |
Approved |
Most recent IF: 2.649; 2012 IF: 2.355 |
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Call Number |
UA @ lucian @ c:irua:99123 |
Serial |
3639 |
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Author |
Croitoru, M.D.; Shanenko, A.A.; Kaun, C.C.; Peeters, F.M. |
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Title |
Ultra-small metallic grains : effect of statistical fluctuations of the chemical potential on superconducting correlations and vice versa |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
24 |
Issue |
27 |
Pages |
275701 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Superconducting correlations in an isolated metallic grain are governed by the interplay between two energy scales: the mean level spacing delta and the bulk pairing gap Delta(0), which are strongly influenced by the position of the chemical potential with respect to the closest single-electron level. In turn superconducting correlations affect the position of the chemical potential. Within the parity projected BCS model we investigate the probability distribution of the chemical potential in a superconducting grain with randomly distributed single-electron levels. Taking into account statistical fluctuations of the chemical potential due to the pairing interaction, we find that such fluctuations have a significant impact on the critical level spacing delta(c) at which the superconducting correlations cease: the critical ratio delta(c)/Delta(0) at which superconductivity disappears is found to be increased. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000305653100012 |
Publication Date |
2012-06-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
9 |
Open Access |
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Notes |
; This work was supported by the European Community under the Marie Curie IEF Action (Grant Agreement No. PIEF-GA-2009-235486-ScQSR), the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), and the ESF network INSTANS. MDC and AAS are grateful to A Vagov for stimulating discussions. ; |
Approved |
Most recent IF: 2.649; 2012 IF: 2.355 |
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Call Number |
UA @ lucian @ c:irua:100280 |
Serial |
3793 |
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Author |
Petrovic, M.D.; Peeters, F.M.; Chaves, A.; Farias, G.A. |
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Title |
Conductance maps of quantum rings due to a local potential perturbation |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
25 |
Issue |
49 |
Pages |
495301-495309 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We performed a numerical simulation of the dynamics of a Gaussian shaped wavepacket inside a small sized quantum ring, smoothly connected to two leads and exposed to a perturbing potential of a biased atomic force microscope tip. Using the Landauer formalism, we calculated conductance maps of this system in the case of single and two subband transport. We explain the main features in the conductance maps as due to the AFM tip influence on the wavepacket phase and amplitude. In the presence of an external magnetic field, the tip modifies the phi(0) periodic Aharonov-Bohm oscillation pattern into a phi(0)/2 periodic Al'tshuler-Aronov-Spivak oscillation pattern. Our results in the case of multiband transport suggest tip selectivity to higher subbands, making them more observable in the total |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000327181400002 |
Publication Date |
2013-11-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
12 |
Open Access |
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Notes |
; This work was supported by the Methusalem programme of the Flemish government, the CNPq-FWO bilateral programme and PNPD and FUNCAP/PRONEX grants. ; |
Approved |
Most recent IF: 2.649; 2013 IF: 2.223 |
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Call Number |
UA @ lucian @ c:irua:112694 |
Serial |
478 |
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Author |
Dabaghmanesh, S.; Saniz, R.; Amini, M.N.; Lamoen, D.; Partoens, B. |
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Title |
Perovskite transparent conducting oxides : an ab initio study |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
25 |
Issue |
41 |
Pages |
415503 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We present an ab initio study of the electronic structure and of the formation energies of various point defects in BaSnO3 and SrGeO3. We show that La and Y impurities substituting Ba or Sr are shallow donors with a preferred 1 + charge state. These defects have a low formation energy within all the suitable equilibrium growth conditions considered. Oxygen vacancies behave as shallow donors as well, preferring the 2 + charge state. Their formation energies, however, are higher in most growth conditions, indicating a limited contribution to conductivity. The calculated electron effective mass in BaSnO3, with a value of 0.21 me, and the very high mobility reported recently in La-doped BaSnO3 single-crystals, suggest that remarkably low scattering rates can be achieved in the latter. In the case of SrGeO3, our results point to carrier density and mobility values in the low range for typical polycrystalline TCOs, in line with experiment. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000324920400011 |
Publication Date |
2013-09-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
17 |
Open Access |
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Notes |
FWO;Hercules |
Approved |
Most recent IF: 2.649; 2013 IF: 2.223 |
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Call Number |
UA @ lucian @ c:irua:110495 |
Serial |
2574 |
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Author |
Dixit, H.; Lamoen, D.; Partoens, B. |
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Title |
Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
25 |
Issue |
3 |
Pages |
035501-35505 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000313100500010 |
Publication Date |
2012-12-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
7 |
Open Access |
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Notes |
Fwo |
Approved |
Most recent IF: 2.649; 2013 IF: 2.223 |
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Call Number |
UA @ lucian @ c:irua:105296 |
Serial |
2801 |
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Author |
Oncel, N.; Çakir, D.; Dil, J.H.; Slomski, B.; Landolt, G. |
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Title |
Angle-resolved synchrotron photoemission and density functional theory on the iridium modified Si(111) surface |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
26 |
Issue |
28 |
Pages |
285501 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The physical and electronic properties of the Ir modified Si(1 1 1) surface have been investigated with the help of angle resolved photoemission spectroscopy and density functional theory. The surface consists of Ir-ring clusters that form a root 7 x root 7 -R19.1 degrees reconstruction. A comparison between the measured and calculated band structure of the system reveals that the dispersions of the projected bulk states and the states originating from '1x1' domains are heavily modified due to Umklapp scattering from the surface Brillouin zone. Density of states calculations show that Ir-ring clusters contribute to the states in the vicinity of the Fermi level. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000338830300019 |
Publication Date |
2014-06-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
4 |
Open Access |
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Notes |
; This work was partially supported by the National Science Foundation (DMR-1306101), North Dakota EPSCoR office (NSF grant #EPS-814442), the University of North Dakota and the Swiss National Science Foundation. Computer resources used in this work partially provided by Computational Research Center (HPC-Linux cluster) at UND and TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). ; |
Approved |
Most recent IF: 2.649; 2014 IF: 2.346 |
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Call Number |
UA @ lucian @ c:irua:118636 |
Serial |
114 |
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| Permanent link to this record |
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| |
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Author |
Ravi Kishore, V.V.; Partoens, B.; Peeters, F.M. |
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| |
Title |
Electronic and optical properties of core-shell nanowires in a magnetic field |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
| |
Volume |
26 |
Issue |
9 |
Pages |
095501-95512 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The electronic and optical properties of zincblende nanowires are investigated in the presence of a uniform magnetic field directed along the [001] growth direction within the k . p method. We focus our numerical study on core-shell nanowires consisting of the III-V materials GaAs, AlxGa1-xAs and AlyGa1-y/0.51In0.49P. Nanowires with electrons confined in the core exhibit a Fock-Darwin-like spectrum, whereas nanowires with electrons confined in the shell show Aharonov-Bohm oscillations. Thus, by properly choosing the core and the shell materials of the nanowire, the optical properties in a magnetic field can be tuned in very different ways. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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| |
Language |
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Wos |
000331954500006 |
Publication Date |
2014-02-12 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
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Edition |
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| |
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.649 |
Times cited |
10 |
Open Access |
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish government. ; |
Approved |
Most recent IF: 2.649; 2014 IF: 2.346 |
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| |
Call Number |
UA @ lucian @ c:irua:115845 |
Serial |
998 |
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| Permanent link to this record |
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Author |
Szaszko-Bogar, V.; Foeldi, P.; Peeters, F.M. |
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| |
Title |
Oscillating spin-orbit interaction as a source of spin-polarized wavepackets in two-terminal nanoscale devices |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
| |
Volume |
26 |
Issue |
13 |
Pages |
135302 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Ballistic transport through nanoscale devices with time-dependent Rashba-type spin- orbit interaction (SOI) can lead to spin-polarized wavepackets that appear even for completely unpolarized input. The SOI that oscillates in a finite domain generates density and spin polarization fluctuations that leave the region as propagating waves. In particular, spin polarization has space and time dependence even in regions without SOI. Our results are based on an analytical solution of the time-dependent Schrodinger equation. The relevant Floquet quasi-energies that are obtained appear in the energy spectrum of both the transmitted and the reflected waves. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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| |
Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.649 |
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: 2.649; 2014 IF: 2.346 |
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| |
Call Number |
UA @ lucian @ c:irua:116844 |
Serial |
2533 |
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| Permanent link to this record |
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Author |
Nasr Esfahani, D.; Covaci, L.; Peeters, F.M. |
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| |
Title |
Surface correlation effects in two-band strongly correlated slabs |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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| |
Volume |
26 |
Issue |
7 |
Pages |
075601-75609 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Using an extension of the Gutzwiller approximation for an inhomogeneous system, we study the two-band Hubbard model with unequal band widths for a slab geometry. The aim is to investigate the mutual effect of individual bands on the spatial distribution of quasi-particle weight and charge density, especially near the surface of the slab. The main effect of the difference in band width is the presence of two different length scales corresponding to the quasi-particle profile of each band. This is enhanced in the vicinity of the critical interaction of the narrow band where an orbitally selective Mott transition occurs and a surface dead layer forms for the narrow band. For the doped case, two different regimes of charge transfer between the surface and the bulk of the slab are revealed. The charge transfer from surface/ center to center/ surface depends on both the doping level and the average relative charge accumulated in each band. Such effects could also be of importance when describing the accumulation of charges at the interface between structures made of multi-band strongly correlated materials. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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| |
Language |
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Wos |
000330719500009 |
Publication Date |
2014-01-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
|
Edition |
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| |
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.649 |
Times cited |
1 |
Open Access |
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government. One of us (LC) is a postdoctoral fellow of the FWO-Vl. ; |
Approved |
Most recent IF: 2.649; 2014 IF: 2.346 |
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| |
Call Number |
UA @ lucian @ c:irua:115723 |
Serial |
3395 |
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| Permanent link to this record |
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Author |
Pizzochero, M.; Leenaerts, O.; Partoens, B.; Martinazzo, R.; Peeters, F.M. |
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Title |
Hydrogen adsorption on nitrogen and boron doped graphene |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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| |
Volume |
27 |
Issue |
27 |
Pages |
425502 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
English |
Wos |
000362573500008 |
Publication Date |
2015-10-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
|
Edition |
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| |
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.649 |
Times cited |
20 |
Open Access |
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| |
Notes |
This work was supported by the Flemish Science Foundation (FWO-Vl). MP gratefully acknowledges the Condensed Matter Theory group at Universiteit Antwerpen for the hospitality during his stay. |
Approved |
Most recent IF: 2.649; 2015 IF: 2.346 |
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| |
Call Number |
c:irua:128759 |
Serial |
3971 |
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| Permanent link to this record |
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Author |
Chen, Y.; Hong-Yu, W.; Peeters, F.M.; Shanenko, A.A. |
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Title |
Quantum-size effects and thermal response of anti-Kramer-Pesch vortex core |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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| |
Volume |
27 |
Issue |
27 |
Pages |
125701 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Since the 1960's it has been well known that the basic superconductive quantities can exhibit oscillations as functions of the thickness (diameter) in superconducting nanofilms (nanowires) due to the size quantization of the electronic spectrum. However, very little is known about the effects of quantum confinement on the microscopic properties of vortices. Based on a numerical solution to the Bogoliubov-de Gennes equations, we study the quantum-size oscillations of the vortex core resulting from the sequential interchange of the Kramer-Pesch and anti-Kramer-Pesch regimes with changing nanocylinder radius. The physics behind the anti-Kramer-Pesch anomaly is displayed by utilizing a semi-analytical Anderson approximate solution. We also demonstrate that the anti-Kramer-Pesch vortex core is robust against thermal smearing and results in a distinctive two-maxima structure in the local density of states, which can be used to identify the existence of the anti-Kramer-Pesch vortex. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000351294700018 |
Publication Date |
2015-03-09 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.649 |
Times cited |
4 |
Open Access |
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| |
Notes |
; This work was supported by the National Natural Science Foundation of China under Grant No. NSFC-11304134, the Flemish Science Foundation (FWO-Vl), and the Methusalem program. AAS acknowledges the support of the Brazilian agencies CNPq (grants 307552/2012-8 and 141911/2012-3) and FACEPE (APQ-0589-1.05/08). WHY acknowledges the support of Scientific Research Fund of Zhejiang Provincial Education Department (Y201120994). ; |
Approved |
Most recent IF: 2.649; 2015 IF: 2.346 |
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| |
Call Number |
c:irua:125460 |
Serial |
2787 |
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| Permanent link to this record |
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| |
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Author |
Guzzinati, G.; Altantzis, T.; Batuk, M.; De Backer, A.; Lumbeeck, G.; Samaee, V.; Batuk, D.; Idrissi, H.; Hadermann, J.; Van Aert, S.; Schryvers, D.; Verbeeck, J.; Bals, S. |
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Title |
Recent Advances in Transmission Electron Microscopy for Materials Science at the EMAT Lab of the University of Antwerp |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Materials |
Abbreviated Journal |
Materials |
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| |
Volume |
11 |
Issue |
11 |
Pages |
1304 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The rapid progress in materials science that enables the design of materials down to the nanoscale also demands characterization techniques able to analyze the materials down to the same scale, such as transmission electron microscopy. As Belgium’s foremost electron microscopy group, among the largest in the world, EMAT is continuously contributing to the development of TEM techniques, such as high-resolution imaging, diffraction, electron tomography, and spectroscopies, with an emphasis on quantification and reproducibility, as well as employing TEM methodology at the highest level to solve real-world materials science problems. The lab’s recent contributions are presented here together with specific case studies in order to highlight the usefulness of TEM to the advancement of materials science. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000444112800041 |
Publication Date |
2018-07-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1996-1944 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.654 |
Times cited |
15 |
Open Access |
OpenAccess |
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| |
Notes |
Fonds Wetenschappelijk Onderzoek, G.0502.18N, G.0267.18N, G.0120.12N, G.0365.15N, G.0934.17N, S.0100.18N AUHA13009 ; European Research Council, COLOURATOM 335078 ; Universiteit Antwerpen, GOA Solarpaint ; G. Guzzinati, T. Altantzis and A. De Backer have been supported by postdoctoral fellowship grants from the Research Foundation Flanders (FWO). Funding was also received from the European Research Council (starting grant no. COLOURATOM 335078), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 770887), the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0502.18N, G.0267.18N, G.0120.12N, G.0365.15N, G.0934.17N, S.0100.18N, G.0401.16N) and from the University of Antwerp through GOA project Solarpaint. Funding for the TopSPIN precession system under grant AUHA13009, as well as for the Qu-Ant-EM microscope, is acknowledged from the HERCULES Foundation. H. Idrissi is mandated by the Belgian National Fund for Scientific Research (F.R.S.-FNRS). (ROMEO:green; preprint:; postprint:can ; pdfversion:can); saraecas; ECAS_Sara; |
Approved |
Most recent IF: 2.654 |
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| |
Call Number |
EMAT @ emat @c:irua:153737UA @ admin @ c:irua:153737 |
Serial |
5064 |
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| Permanent link to this record |
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Author |
Rezaei, F.; Vanraes, P.; Nikiforov, A.; Morent, R.; De Geyter, N. |
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| |
Title |
Applications of plasma-liquid systems : a review |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Materials |
Abbreviated Journal |
Materials |
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| |
Volume |
12 |
Issue |
17 |
Pages |
2751 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Plasma-liquid systems have attracted increasing attention in recent years, owing to their high potential in material processing and nanoscience, environmental remediation, sterilization, biomedicine, and food applications. Due to the multidisciplinary character of this scientific field and due to its broad range of established and promising applications, an updated overview is required, addressing the various applications of plasma-liquid systems till now. In the present review, after a brief historical introduction on this important research field, the authors aimed to bring together a wide range of applications of plasma-liquid systems, including nanomaterial processing, water analytical chemistry, water purification, plasma sterilization, plasma medicine, food preservation and agricultural processing, power transformers for high voltage switching, and polymer solution treatment. Although the general understanding of plasma-liquid interactions and their applications has grown significantly in recent decades, it is aimed here to give an updated overview on the possible applications of plasma-liquid systems. This review can be used as a guide for researchers from different fields to gain insight in the history and state-of-the-art of plasma-liquid interactions and to obtain an overview on the acquired knowledge in this field up to now. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000488880300104 |
Publication Date |
2019-08-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1996-1944 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.654 |
Times cited |
4 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 2.654 |
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| |
Call Number |
UA @ admin @ c:irua:163805 |
Serial |
6285 |
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| Permanent link to this record |
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Author |
Reyntjens, P.D.; Tiwari, S.; van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
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Title |
Ab-initio study of magnetically intercalated platinum diselenide : the impact of platinum vacancies |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Materials |
Abbreviated Journal |
Materials |
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| |
Volume |
14 |
Issue |
15 |
Pages |
4167 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
We study the magnetic properties of platinum diselenide (PtSe2) intercalated with Ti, V, Cr, and Mn, using first-principle density functional theory (DFT) calculations and Monte Carlo (MC) simulations. First, we present the equilibrium position of intercalants in PtSe2 obtained from the DFT calculations. Next, we present the magnetic groundstates for each of the intercalants in PtSe2 along with their critical temperature. We show that Ti intercalants result in an in-plane AFM and out-of-plane FM groundstate, whereas Mn intercalant results in in-plane FM and out-of-plane AFM. V intercalants result in an FM groundstate both in the in-plane and the out-of-plane direction, whereas Cr results in an AFM groundstate both in the in-plane and the out-of-plane direction. We find a critical temperature of <0.01 K, 111 K, 133 K, and 68 K for Ti, V, Cr, and Mn intercalants at a 7.5% intercalation, respectively. In the presence of Pt vacancies, we obtain critical temperatures of 63 K, 32 K, 221 K, and 45 K for Ti, V, Cr, and Mn-intercalated PtSe2, respectively. We show that Pt vacancies can change the magnetic groundstate as well as the critical temperature of intercalated PtSe2, suggesting that the magnetic groundstate in intercalated PtSe2 can be controlled via defect engineering. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000682047700001 |
Publication Date |
2021-07-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1996-1944 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.654 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 2.654 |
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| |
Call Number |
UA @ admin @ c:irua:180540 |
Serial |
6966 |
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| Permanent link to this record |
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| |
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Author |
Zelaya, E.; Esquivel, M.R.; Schryvers, D. |
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| |
Title |
Evolution of the phase stability of NiAl under low energy ball milling |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Advanced powder technology |
Abbreviated Journal |
Adv Powder Technol |
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| |
Volume |
24 |
Issue |
6 |
Pages |
1063-1069 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Low energy mechanical alloying of Ni35 at.%Al and Ni40 at.%Al material was performed and the resulting structures were investigated by XRD and TEM. The final intermetallics observed consist of two phases, NiAl(B2) and Ni3Al while 7R and 3R martensite was observed in post-annealed samples. Different integrated milling times were associated to the intermetallic consolidation and initial blend dissociation. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Zeist |
Editor |
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| |
Language |
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Wos |
000339175000024 |
Publication Date |
2013-03-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0921-8831; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.659 |
Times cited |
10 |
Open Access |
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| |
Notes |
Fwo |
Approved |
Most recent IF: 2.659; 2013 IF: 1.642 |
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| |
Call Number |
UA @ lucian @ c:irua:107345 |
Serial |
1102 |
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| Permanent link to this record |
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| |
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Author |
Zaghi, A.E.; Buffière, M.; Brammertz, G.; Batuk, M.; Lenaers, N.; Kniknie, B.; Hadermann, J.; Meuris, M.; Poortmans, J.; Vleugels, J. |
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| |
Title |
Mechanical synthesis of high purity Cu-In-Se alloy nanopowder as precursor for printed CISe thin film solar cells |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Advanced powder technology |
Abbreviated Journal |
Adv Powder Technol |
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| |
Volume |
25 |
Issue |
4 |
Pages |
1254-1261 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Mechanical alloying and ball milling are low cost, up-scalable techniques for the preparation of high purity chalcogenide nanopowders to be used as precursor material for printing thin film solar cells. In this study, high purity copper indium selenium (Cu-In-Se) alloy nanopowders with 20-200 nm particle size were synthesized from macroscopic elemental Cu, In and Se powders via mechanical alloying and planetary ball milling. The particle size distribution, morphology, composition, and purity level of the synthesized Cu-In-Se alloy nanopowders were investigated. Thin Cu-In-Se alloy nanopowder ink coatings, deposited on Mo-coated glass substrates by doctor blading, were converted into a CuInSe2 semiconductor film by selenization heat treatment in Se vapor. The CuInSe2 film showed semiconducting band gap around 1 eV measured by photoluminescence spectroscopy. CuInSe2 absorber layer based thin film solar cell devices were fabricated to assess their performance. The solar cell device showed a total efficiency of 4.8%, as measured on 0.25 cm(2) area cell. (c) 2014 The Society of Powder Technology Japan. Published by Elsevier B.V. and The Society of Powder Technology Japan. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
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Place of Publication |
Zeist |
Editor |
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| |
Language |
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Wos |
000341871700015 |
Publication Date |
2014-03-17 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
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| |
ISSN |
0921-8831; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.659 |
Times cited |
10 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 2.659; 2014 IF: 2.638 |
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| |
Call Number |
UA @ lucian @ c:irua:119896 |
Serial |
1977 |
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| Permanent link to this record |
