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Author |
Čukarić, N.A.; Tadić, M.Z.; Partoens, B.; Peeters, F.M. |
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Title |
30-band k\cdot p model of electron and hole states in silicon quantum wells |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
88 |
Issue |
20 |
Pages |
205306 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We modeled the electron and hole states in Si/SiO2 quantum wells within a basis of standing waves using the 30-band k . p theory. The hard-wall confinement potential is assumed, and the influence of the peculiar band structure of bulk silicon on the quantum-well sub-bands is explored. Numerous spurious solutions in the conduction-band and valence-band energy spectra are found and are identified to be of two types: (1) spurious states which have large contributions of the bulk solutions with large wave vectors (the high-k spurious solutions) and (2) states which originate mainly from the spurious valley outside the Brillouin zone (the extravalley spurious solutions). An algorithm to remove all those nonphysical solutions from the electron and hole energy spectra is proposed. Furthermore, slow and oscillatory convergence of the hole energy levels with the number of basis functions is found and is explained by the peculiar band mixing and the confinement in the considered quantum well. We discovered that assuming the hard-wall potential leads to numerical instability of the hole states computation. Nonetheless, allowing the envelope functions to exponentially decay in a barrier of finite height is found to improve the accuracy of the computed hole states. |
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Wos |
000327161500007 |
Publication Date |
2013-11-20 |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
10 |
Open Access |
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Notes |
; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia, the Belgian Science Policy (IAP), the Flemish fund for Scientific Research (FWO-Vl), and the Methusalem programme of the Flemish government. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:112704 |
Serial |
18 |
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Permanent link to this record |
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Author |
Turner, S.; Shenderova, O.; da Pieve, F.; Lu, Y.-G.; Yücelen, E.; Verbeeck, J.; Lamoen, D.; Van Tendeloo, G. |
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Title |
Aberration-corrected microscopy and spectroscopy analysis of pristine, nitrogen containing detonation nanodiamond |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physica status solidi : A : applications and materials science |
Abbreviated Journal |
Phys Status Solidi A |
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Volume |
210 |
Issue |
10 |
Pages |
1976-1984 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Aberration-corrected transmission electron microscopy, electron energy-loss spectroscopy, and density functional theory (DFT) calculations are used to solve several key questions about the surface structure, the particle morphology, and the distribution and nature of nitrogen impurities in detonation nanodiamond (DND) cleaned by a recently developed ozone treatment. All microscopy and spectroscopy measurements are performed at a lowered acceleration voltage (80/120kV), allowing prolonged and detailed experiments to be carried out while minimizing the risk of knock-on damage or surface graphitization of the nanodiamond. High-resolution TEM (HRTEM) demonstrates the stability of even the smallest nanodiamonds under electron illumination at low voltage and is used to image the surface structure of pristine DND. High resolution electron energy-loss spectroscopy (EELS) measurements on the fine structure of the carbon K-edge of nanodiamond demonstrate that the typical * pre-peak in fact consists of three sub-peaks that arise from the presence of, amongst others, minimal fullerene-like reconstructions at the nanoparticle surfaces and deviations from perfect sp(3) coordination at defects in the nanodiamonds. Spatially resolved EELS experiments evidence the presence of nitrogen within the core of DND particles. The nitrogen is present throughout the whole diamond core, and can be enriched at defect regions. By comparing the fine structure of the experimental nitrogen K-edge with calculated energy-loss near-edge structure (ELNES) spectra from DFT, the embedded nitrogen is most likely related to small amounts of single substitutional and/or A-center nitrogen, combined with larger nitrogen clusters. |
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Wos |
000329299700025 |
Publication Date |
2013-10-18 |
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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 |
1862-6300; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.775 |
Times cited |
37 |
Open Access |
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Notes |
262348 ESMI; 246791 COUNTATOMS; FWO; Hercules; GOA XANES meets ELNES |
Approved |
Most recent IF: 1.775; 2013 IF: 1.525 |
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Call Number |
UA @ lucian @ c:irua:110821UA @ admin @ c:irua:110821 |
Serial |
41 |
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Permanent link to this record |
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Author |
Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M. |
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Title |
Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene : stability and electronic and phonon properties |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
8 |
Pages |
085444-85448 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of siliconsilicenewith B, N, Al, or P atoms. The structural, electronic, magnetic, and vibrational properties are reported. The most preferable adsorption sites are found to be valley, bridge, valley and hill sites for B, N, Al, and P adatoms, respectively. All the relaxed systems with adsorbed/substituted atoms exhibit metallic behavior with strongly bonded B, N, Al, and P atoms accompanied by an appreciable electron transfer from silicene to the B, N, and P adatom/substituent. The Al atoms exhibit opposite charge transfer, with n-type doping of silicene and weaker bonding. The adatoms/substituents induce characteristic branches in the phonon spectrum of silicene, which can be probed by Raman measurements. Using molecular dynamics, we found that the systems under study are stable up to at least T=500 K. Our results demonstrate that silicene has a very reactive and functionalizable surface. |
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Wos |
000315482900007 |
Publication Date |
2013-02-27 |
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Series Volume |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
169 |
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. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:107071 |
Serial |
60 |
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Permanent link to this record |
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Author |
Sahin, H.; Peeters, F.M. |
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Title |
Adsorption of alkali, alkaline-earth, and 3d transition metal atoms on silicene |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
8 |
Pages |
085423-85429 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The adsorption characteristics of alkali, alkaline-earth, and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, work function, and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na, and K, adsorb to hollow sites without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene, metalization of silicene takes place. Trends directly related to atomic size, adsorption height, work function, and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline-earth metals on silicene is entirely different from their adsorption on graphene. The adsorption of Be, Mg, and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo, and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic, and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal, and semiconducting behavior. For all metal adsorbates, the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale. DOI: 10.1103/PhysRevB.87.085423 |
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Wos |
000315146500008 |
Publication Date |
2013-02-19 |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
281 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWO Pegasus Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:107663 |
Serial |
62 |
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Permanent link to this record |
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Author |
Szumniak, P.; Bednarek, S.; Pawlowski, J.; Partoens, B. |
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Title |
All-electrical control of quantum gates for single heavy-hole spin qubits |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
19 |
Pages |
195307-195312 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this paper several nanodevices which realize basic single heavy-hole qubit operations are proposed and supported by time-dependent self-consistent Poisson-Schrodinger calculations using a four band heavy-hole-light-hole model. In particular we propose a set of nanodevices which can act as Pauli X, Y, Z quantum gates and as a gate that acts similar to a Hadamard gate (i.e., it creates a balanced superposition of basis states but with an additional phase factor) on the heavy-hole spin qubit. We also present the design and simulation of a gated semiconductor nanodevice which can realize an arbitrary sequence of all these proposed single quantum logic gates. The proposed devices exploit the self-focusing effect of the hole wave function which allows for guiding the hole along a given path in the form of a stable solitonlike wave packet. Thanks to the presence of the Dresselhaus spin-orbit coupling, the motion of the hole along a certain direction is equivalent to the application of an effective magnetic field which induces in turn a coherent rotation of the heavy-hole spin. The hole motion and consequently the quantum logic operation is initialized only by weak static voltages applied to the electrodes which cover the nanodevice. The proposed gates allow for an all electric and ultrafast (tens of picoseconds) heavy-hole spin manipulation and give the possibility to implement a scalable architecture of heavy-hole spin qubits for quantum computation applications. |
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Wos |
000319252200003 |
Publication Date |
2013-05-21 |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
14 |
Open Access |
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Notes |
; This work was supported by the Polish National Science Center (Grant No. DEC-2011/03/N/ST3/02963), as well as by the “Krakow Interdisciplinary PhD-Project in Nanoscience and Advanced Nanostructures” operated within the Foundation for Polish Science MPD Programme, co-financed by the European Regional Development Fund. This research was supported in part by PL-Grid Infrastructure. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:109002 |
Serial |
88 |
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Permanent link to this record |
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Author |
Sahin, H.; Tongay, S.; Horzum, S.; Fan, W.; Zhou, J.; Li, J.; Wu, J.; Peeters, F.M. |
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Title |
Anomalous Raman spectra and thickness-dependent electronic properties of WSe2 |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
16 |
Pages |
165409-6 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Typical Raman spectra of transition-metal dichalcogenides (TMDs) display two prominent peaks, E-2g and A(1g), that are well separated from each other. We find that these modes are degenerate in bulk WSe2 yielding one single Raman peak in contrast to other TMDs. As the dimensionality is lowered, the observed peak splits in two. In contrast, our ab initio calculations predict that the degeneracy is retained even for WSe2 monolayers. Interestingly, for minuscule biaxial strain, the degeneracy is preserved, but once the crystal symmetry is broken by a small uniaxial strain, the degeneracy is lifted. Our calculated phonon dispersion for uniaxially strained WSe2 shows a good match to the measured Raman spectrum, which suggests that uniaxial strain exists in WSe2 flakes, possibly induced during the sample preparation and/or as a result of the interaction between WSe2 and the substrate. Furthermore, we find that WSe2 undergoes an indirect-to-direct band-gap transition from bulk to monolayers, which is ubiquitous for semiconducting TMDs. These results not only allow us to understand the vibrational and electronic properties of WSe2, but also point to effects of the interaction between the monolayer TMDs and the substrate on the vibrational and electronic properties. DOI: 10.1103/PhysRevB.87.165409 |
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Wos |
000317195400007 |
Publication Date |
2013-04-05 |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
365 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem programme of the Flemish government. Computational resources were partially provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H. S. is supported by the FWO Pegasus Marie Curie Long Fellowship program. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:108471 |
Serial |
134 |
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Permanent link to this record |
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Author |
Grujić, M.; Tadić, M.; Peeters, F.M. |
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Title |
Antiferromagnetism in hexagonal graphene structures : rings versus dots |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
8 |
Pages |
085434-85436 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Themean-field Hubbard model is used to investigate the formation of the antiferromagnetic phase in hexagonal graphene rings with inner zigzag edges. The outer edge of the ring was taken to be either zigzag or armchair, and we found that both types of structures can have a larger antiferromagnetic interaction as compared with hexagonal dots. This difference could be partially ascribed to the larger number of zigzag edges per unit area in rings than in dots. Furthermore, edge states localized on the inner ring edge are found to hybridize differently than the edge states of dots, which results in important differences in the magnetism of graphene rings and dots. The largest staggered magnetization is found when the outer edge has a zigzag shape. However, narrow rings with armchair outer edge are found to have larger staggered magnetization than zigzag hexagons. The edge defects are shown to have the least effect on magnetization when the outer ring edge is armchair shaped. DOI: 10.1103/PhysRevB.87.085434 |
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Wos |
000315146600005 |
Publication Date |
2013-02-20 |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
29 |
Open Access |
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Notes |
; This work was supported by the EuroGRAPHENE programme of the ESF (project CONGRAN), the Serbian Ministry of Education, Science, and Technological Development, and the Flemish Science Foundation (FWO-VI). ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:107661 |
Serial |
137 |
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Permanent link to this record |
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Author |
de Sousa, A.A.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
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Title |
Braess paradox at the mesoscopic scale |
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A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
88 |
Issue |
24 |
Pages |
245417-6 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We theoretically demonstrate that the transport inefficiency recently found experimentally for branched-out mesoscopic networks can also be observed in a quantum ring of finite width with an attached central horizontal branch. This is done by investigating the time evolution of an electron wave packet in such a system. Our numerical results show that the conductivity of the ring does not necessary improve if one adds an extra channel. This ensures that there exists a quantum analog of the Braess paradox, originating from quantum scattering and interference. |
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Wos |
000328680500011 |
Publication Date |
2013-12-17 |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
17 |
Open Access |
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Notes |
; This work was financially supported by PRONEX/CNPq/FUNCAP and the bilateral project CNPq-FWO. Discussions with J. S. Andrade, Jr. are gratefully acknowledged. A. A. S. has been financially supported by CAPES, under PDSE Contract No. BEX 7177/13-5. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:113705 |
Serial |
253 |
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Permanent link to this record |
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Author |
Neyts, E.C.; Bogaerts, A. |
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Title |
Combining molecular dynamics with Monte Carlo simulations : implementations and applications |
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A1 Journal article |
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Year |
2013 |
Publication |
Theoretical chemistry accounts : theory, computation, and modeling |
Abbreviated Journal |
Theor Chem Acc |
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Volume |
132 |
Issue |
2 |
Pages |
1320-12 |
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A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo. |
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000318294700010 |
Publication Date |
2012-12-19 |
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ISSN |
1432-881X;1432-2234; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.89 |
Times cited |
27 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.89; 2013 IF: 2.143 |
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Call Number |
UA @ lucian @ c:irua:104725 |
Serial |
404 |
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Author |
Saniz, R.; Partoens, B.; Peeters, F.M. |
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Title |
Confinement effects on electron and phonon degrees of freedom in nanofilm superconductors : a Green function approach |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
6 |
Pages |
064510-64513 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The Green function approach to the Bardeen-Cooper-Schrieffer theory of superconductivity is used to study nanofilms. We go beyond previous models and include effects of confinement on the strength of the electron-phonon coupling as well as on the electronic spectrum and on the phonon modes. Within our approach, we find that in ultrathin films, confinement effects on the electronic screening become very important. Indeed, contrary to what has been advanced in recent years, the sudden increases of the density of states when new bands start to be occupied as the film thickness increases, tend to suppress the critical temperature rather than to enhance it. On the other hand, the increase of the number of phonon modes with increasing number of monolayers in the film leads to an increase in the critical temperature. As a consequence, the superconducting critical parameters in such nanofilms are determined by these two competing effects. Furthermore, in sufficiently thin films, the condensate consists of well-defined subcondensates associated with the occupied bands, each with a distinct coherence length. The subcondensates can interfere constructively or destructively giving rise to an interference pattern in the Cooper pair probability density. |
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Wos |
000315374100009 |
Publication Date |
2013-02-25 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
6 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl). R.S. thanks M. R. Norman, B. Soree, and L. Komendova for useful comments. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:107072 |
Serial |
487 |
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Permanent link to this record |
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Author |
Berdiyorov, G.R.; Doria, M.M.; de Romaguera, A.R.C.; Milošević, M.V.; Brandt, E.H.; Peeters, F.M. |
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Title |
Current-induced cutting and recombination of magnetic superconducting vortex loops in mesoscopic superconductor-ferromagnet heterostructures |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
18 |
Pages |
184508-5 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Vortex loops are generated by the inhomogeneous stray field of a magnetic dipole on top of a current-carrying mesoscopic superconductor. Cutting and recombination processes unfold under the applied drive, resulting in periodic voltage oscillations across the sample. We show that a direct and detectable consequence of the cutting and recombination of these vortex loops in the present setup is the onset of vortices at surfaces where they were absent prior to the application of the external current. The nonlinear dynamics of vortex loops is studied within the time-dependent Ginzburg-Landau theory to describe the profound three-dimensional features of their time evolution. |
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Place of Publication |
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Wos |
000319252000008 |
Publication Date |
2013-05-21 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
13 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI) and the bilateral programme between Flanders and Brazil. G.R.B. acknowledges support from FWO-VI. A.R. de C.R. acknowledges CNPq for financial support. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:109648 |
Serial |
593 |
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Permanent link to this record |
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Author |
Clima, S.; Kaczer, B.; Govoreanu, B.; Popovici, M.; Swerts, J.; Verhulst, A.S.; Jurczak, M.; De Gendt, S.; Pourtois, G. |
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Title |
Determination of ultimate leakage through rutile TiO2 and tetragonal ZrO2 from ab initio complex band calculations |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
IEEE electron device letters |
Abbreviated Journal |
Ieee Electr Device L |
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Volume |
34 |
Issue |
3 |
Pages |
402-404 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
First-principle complex band structures have been computed for rutile TiO2 and tetragonal ZrO2 insulating materials that are of current technological relevance to dynamic random accessmemorymetal-insulator-metal (MIM) capacitors. From the magnitude of the complex wave vectors in different orientations, the most penetrating orientations have been identified. Tunneling effective masses m(tunnel) have been extracted, are shown to be a crucial parameter for the intrinsic leakage, and are identified to be an important parameter in further scaling of MIM capacitors. |
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Thesis |
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Place of Publication |
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Wos |
000315723000024 |
Publication Date |
2013-01-31 |
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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 |
0741-3106;1558-0563; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.048 |
Times cited |
3 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.048; 2013 IF: 3.023 |
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Call Number |
UA @ lucian @ c:irua:108295 |
Serial |
680 |
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Permanent link to this record |
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Author |
Rossell, M.D.; Abakumov, A.M.; Ramasse, Q.M.; Erni, R. |
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Title |
Direct evidence of stacking disorder in the mixed ionic-electronic conductor Sr4Fe6O12+\delta |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
ACS nano |
Abbreviated Journal |
Acs Nano |
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Volume |
7 |
Issue |
4 |
Pages |
3078-3085 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Determining the structure-to-property relationship of materials becomes particularly challenging when the material under investigation is dominated by defects and structural disorder. Knowledge on the exact atomic arrangement at the defective structure is required to understand its influence on the functional properties. However, standard diffraction techniques deliver structural information that is averaged over many unit cells. In particular, information about defects and order-disorder phenomena is contained in the coherent diffuse scattering intensity which often is difficult to uniquely interpret. Thus, the examination of the local disorder in materials requires a direct method to study their structure on the atomic level with chemical sensitivity. Using aberration-corrected scanning transmission electron microscopy in combination with atomic-resolution electron energy-loss spectroscopy, we show that the controversial structural arrangement of the Fe2O2+delta layers in the mixed ionic-electronic conducting Sr4Fe6O12+delta perovskite can be unambiguously resolved. Our results provide direct experimental evidence for the presence of a nanomixture of “ordered” and “disordered” domains in an epitaxial Sr4Fe6O12+delta thin film. The most favorable arrangement is the disordered structure and is interpreted as a randomly occurring but well-defined local shift of the Fe-O chains in the Fe2O2+delta layers. By analyzing the electron energy-loss near-edge structure of the different building blocks in the Sr4Fe6O12+delta unit cell we find that the mobile holes in this mixed ionic-electronic conducting oxide are highly localized in the Fe2O2+delta layers, which are responsible for the oxide-ion conductivity. A possible link between disorder and oxygen-ion transport along the Fe2O2+delta layers is proposed by arguing that the disorder can effectively break the oxygen diffusion pathways. |
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Place of Publication |
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Wos |
000318143300021 |
Publication Date |
2013-03-04 |
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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 |
1936-0851;1936-086X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.942 |
Times cited |
4 |
Open Access |
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Notes |
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Approved |
Most recent IF: 13.942; 2013 IF: 12.033 |
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Call Number |
UA @ lucian @ c:irua:108476 |
Serial |
713 |
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Permanent link to this record |
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Author |
Li, B.; Djotyan, A.P.; Hao, Y.L.; Avetisyan, A.A.; Peeters, F.M. |
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Title |
Effect of a perpendicular magnetic field on the shallow donor states near a semiconductor-metal interface |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
7 |
Pages |
075313-75319 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate the influence of an external perpendicular magnetic field on the lowest-energy states of an electron bound to a donor which is located near a semiconductor-metal interface. The problem is treated within the effective mass approach and the lowest-energy states are obtained through (1) the “numerically exact” finite element method, and (2) a variational approach using a trial wave function where all image charges that emerge due to the presence of the metallic gate are taken into account. The trial wave functions are constructed such that they reduce to an exponential behavior for sufficiently small magnetic fields and become Gaussian for intermediate and large magnetic fields. The average electron-donor distance can be controlled by the external magnetic field. We find that the size of the 2p(z) state depends strongly on the magnetic field when the donor is close to the interface, showing a nonmonotonic behavior, in contrast with the ground and the other excited states. DOI: 10.1103/PhysRevB.87.075313 |
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Place of Publication |
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Wos |
000314874800017 |
Publication Date |
2013-02-13 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
1 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:107664 |
Serial |
793 |
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Permanent link to this record |
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Author |
de Backer, J.; Vos, W.; Van Holsbeke, C.; Vinchurkar, S.; Claes, R.; Parizel, P.M.; de Backer, W. |
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Title |
Effect of high-dose N-acetylcysteine on airway geometry, inflammation, and oxidative stress in COPD patients |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
International Journal Of Chronic Obstructive Pulmonary Disease |
Abbreviated Journal |
Int J Chronic Obstr |
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Volume |
8 |
Issue |
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Pages |
569-579 |
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Keywords |
A1 Journal article; Biophysics and Biomedical Physics; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP) |
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Abstract |
Background: Previous studies have demonstrated the potential beneficial effect of N-acetylcysteine (NAC) in chronic obstructive pulmonary disease (COPD). However, the required dose and responder phenotype remain unclear. The current study investigated the effect of high-dose NAC on airway geometry, inflammation, and oxidative stress in COPD patients. Novel functional respiratory imaging methods combining multislice computed tomography images and computer-based flow simulations were used with high sensitivity for detecting changes induced by the therapy. Methods: Twelve patients with Global Initiative for Chronic Obstructive Lung Disease stage II COPD were randomized to receive NAC 1800 mg or placebo daily for 3 months and were then crossed over to the alternative treatment for a further 3 months. Results: Significant correlations were found between image-based resistance values and glutathione levels after treatment with NAC (P = 0.011) and glutathione peroxidase at baseline (P = 0.036). Image-based resistance values appeared to be a good predictor for glutathione peroxidase levels after NAC (P = 0.02), changes in glutathione peroxidase levels (P = 0.035), and reduction in lobar functional residual capacity levels (P = 0.00084). In the limited set of responders to NAC therapy, the changes in airway resistance were in the same order as changes induced by budesonide/formoterol. Conclusion: A combination of glutathione, glutathione peroxidase, and imaging parameters could potentially be used to phenotype COPD patients who would benefit from addition of NAC to their current therapy. The findings of this small pilot study need to be confirmed in a larger pivotal trial. |
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Place of Publication |
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Wos |
000327537300001 |
Publication Date |
2013-11-21 |
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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 |
1178-2005; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.157 |
Times cited |
21 |
Open Access |
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Notes |
; JDB is a founder/shareholder of FluidDA NV, Kontich, Belgium. WV, SV, and CVH are employed by FluidDA NV, and WDB is the director of FluidDA NV. PMP and RC have no conflicts of interest to report. The study was supported by Zambon SpA, Bresso, Italy. ; |
Approved |
Most recent IF: 3.157; 2013 IF: NA |
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Call Number |
UA @ lucian @ c:irua:112799 |
Serial |
813 |
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Permanent link to this record |
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Author |
Shakouri, K.; Masir, M.R.; Jellal, A.; Choubabi, E.B.; Peeters, F.M. |
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Title |
Effect of spin-orbit couplings in graphene with and without potential modulation |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
88 |
Issue |
11 |
Pages |
115408-115409 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate the effect of Rashba and intrinsic spin-orbit couplings on the electronic properties and spin configurations of Dirac fermions confined in: (i) a flat graphene sheet, (ii) a graphene wire with p-n-p structure, and (iii) a superlattice of graphene wires. The interplay between the spin-orbit interaction mechanisms breaks the electron-hole symmetry and the spin configuration induced by Rashba spin-orbit coupling lacks inversion symmetry in k space. We show that the Rashba spin-orbit interaction doubles the Fabry-Perot resonant modes in the transmission spectrum of a graphene wire and opens new channels for the electron transmission. Moreover, it leads to the appearance of spin split extra Dirac cones in the energy spectrum of a graphene superlattice. It is shown that the spin of the electrons and holes confined in a flat graphene sheet is always perpendicular to their motion while this is not the case for the other nanostructures. |
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Wos |
000323944600005 |
Publication Date |
2013-09-05 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
36 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN. The generous support provided by the Saudi Center for Theoretical Physics (SCTP) is highly appreciated by A.J. and E.B.C. They also thank the Deanship of Scientific Research at King Faisal University for funding this work under the Project No. 130193. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:110716 |
Serial |
836 |
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Permanent link to this record |
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Author |
Kirilenko, D.A. |
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Title |
Electron diffraction measurement of the binding rigidity of free-standing graphene |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Technical physics letters |
Abbreviated Journal |
Tech Phys Lett+ |
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Volume |
39 |
Issue |
4 |
Pages |
325-328 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A method for measuring the binding rigidity of free-standing graphene from the dependence of the short-wavelength spectral range of transverse structural fluctuations of a crystal is proposed. The fluctuation spectrum is measured according to the variation in electron-diffraction patterns derived in a transmission electron microscope while tilting the sample. |
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Wos |
000319162600003 |
Publication Date |
2013-05-16 |
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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 |
1063-7850;1090-6533; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
0.771 |
Times cited |
3 |
Open Access |
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Notes |
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Approved |
Most recent IF: 0.771; 2013 IF: 0.583 |
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Call Number |
UA @ lucian @ c:irua:109031 |
Serial |
920 |
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Permanent link to this record |
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Author |
Zarenia, M.; Partoens, B.; Chakraborty, T.; Peeters, F.M. |
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Title |
Electron-electron interactions in bilayer graphene quantum dots |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
88 |
Issue |
24 |
Pages |
245432-245435 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A parabolic quantum dot (QD) as realized by biasing nanostructured gates on bilayer graphene is investigated in the presence of electron-electron interaction. The energy spectrum and the phase diagram reveal unexpected transitions as a function of a magnetic field. For example, in contrast to semiconductor QDs, we find a valley transition rather than only the usual singlet-triplet transition in the ground state of the interacting system. The origin of these features can be traced to the valley degree of freedom in bilayer graphene. These transitions have important consequences for cyclotron resonance experiments. |
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Wos |
000328688600010 |
Publication Date |
2014-01-09 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
29 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES program EuroGRAPHENE (project CONGRAN), and the Methusalem foundation of the Flemish Government. T. C. is supported by the Canada Research Chairs program of the Government of Canada. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:113698 |
Serial |
926 |
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Permanent link to this record |
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Author |
Moldovan, D.; Masir, M.R.; Peeters, F.M. |
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Title |
Electronic states in a graphene flake strained by a Gaussian bump |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
88 |
Issue |
3 |
Pages |
035446-35447 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The effect of strain in graphene is usually modeled by a pseudomagnetic vector potential which is, however, derived in the limit of small strain. In realistic cases deviations are expected in view of graphene's very high strain tolerance, which can be up to 25%. Here we investigate the pseudomagnetic field generated by a Gaussian bump and we show that it exhibits significant differences with numerical tight-binding results. Furthermore, we calculate the electronic states in the strained region for a hexagon shaped flake with armchair edges. We find that the sixfold symmetry of the wave functions inside the Gaussian bump is directly related to the different effects of strain along the fundamental directions of graphene: zigzag and armchair. Low energy electrons are strongly confined in the armchair directions and are localized on the carbon atoms of a single sublattice. |
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Wos |
000322587500003 |
Publication Date |
2013-07-30 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
50 |
Open Access |
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Notes |
; This work was supported by the European Science Foundation (ESF) under the EUROCORES Program Euro-GRAPHENE within the project CONGRAN, the Flemish Science Foundation (FWO-Vl), and the Methusalem Funding of the Flemish Government. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:109800 |
Serial |
1007 |
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Permanent link to this record |
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Author |
Neek-Amal, M.; Covaci, L.; Shakouri, K.; Peeters, F.M. |
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Title |
Electronic structure of a hexagonal graphene flake subjected to triaxial stress |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
88 |
Issue |
11 |
Pages |
115428 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The electronic properties of a triaxially strained hexagonal graphene flake with either armchair or zigzag edges are investigated using molecular dynamics simulations and tight-binding calculations. We found that (i) the pseudomagnetic field in strained graphene flakes is not uniform neither in the center nor at the edge of zigzag terminated flakes, (ii) the pseudomagnetic field is almost zero in the center of armchair terminated flakes but increases dramatically near the edges, (iii) the pseudomagnetic field increases linearly with strain, for strains lower than 15% but increases nonlinearly beyond it, (iv) the local density of states in the center of the zigzag hexagon exhibits pseudo-Landau levels with broken sublattice symmetry in the zeroth pseudo-Landau level, and in addition there is a shift in the Dirac cone due to strain induced scalar potentials, and (v) there is size effect in pseudomagnetic field. This study provides a realistic model of the electronic properties of inhomogeneously strained graphene where the relaxation of the atomic positions is correctly included together with strain induced modifications of the hopping terms up to next-nearest neighbors. |
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Place of Publication |
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Language |
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Wos |
000324690400008 |
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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
46 |
Open Access |
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Notes |
; This work was supported by the EU-Marie Curie IIF postdoctoral Fellowship/ 299855 (for M.N.-A.), the ESF EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-Vl) and the Methusalem Funding of the Flemish government. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:111168 |
Serial |
1011 |
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Permanent link to this record |
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Author |
Krstajie, P.M.; Peeters, F.M. |
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Title |
Energy-momentum dispersion relation of plasmarons in bilayer graphene |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
88 |
Issue |
16 |
Pages |
165420-165424 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The relation between the energy and momentum of plasmarons in bilayer graphene is investigated within the Overhauser approach, where the electron-plasmon interaction is described as a field theoretical problem. We find that the Dirac-like spectrum is shifted by Delta E(k) similar to 100 divided by 150 meV depending on the electron concentration n(e) and electron momentum. The shift increases with electron concentration as the energy of plasmons becomes larger. The dispersion of plasmarons is more pronounced than in the case of single layer graphene, which is explained by the fact that the energy dispersion of electrons is quadratic and not linear. We expect that these predictions can be verified using angle-resolved photoemission spectroscopy (ARPES). |
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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 |
000326089400004 |
Publication Date |
2013-10-22 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
3 |
Open Access |
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|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), the ESF-EuroGRAPHENE project CON-GRAN, and by the Serbian Ministry of Education and Science, within the Project No. TR 32008. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:112224 |
Serial |
1042 |
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Permanent link to this record |
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Author |
Geurts, R.; Milošević, M.V.; Albino Aguiar, J.; Peeters, F.M. |
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Title |
Enhanced stability of vortex-antivortex states in two-component mesoscopic superconductors |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
87 |
Issue |
2 |
Pages |
024501-24508 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using the Ginzburg-Landau (GL) theory, we calculate the stability of sample symmetry-induced vortex-antivortex molecules in a mesoscopic superconducting bilayer exposed to a homogeneous magnetic field. We demonstrate the conditions under which the two condensates cooperatively broaden the field-temperature stability range of the composite (joint) vortex-antivortex state. In cases when such broadening is not achieved, a reentrance of the vortex-antivortex state is found at lower temperatures. In a large portion of the phase diagram noncomposite states are possible, in which the antivortex is present in only one of the layers. In this case, we demonstrate that the vortex-antivortex molecule in one of the layers can be pinned and enlarged by interaction with a vortex molecule in the other. Using analogies in the respective GL formalisms, we map our findings for the bilayer onto mesoscopic two-band superconductors. |
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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 |
000313029800003 |
Publication Date |
2013-01-04 |
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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 |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
3.836 |
Times cited |
25 |
Open Access |
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|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vlaanderen), the Brazilian science agencies FACEPE/CNPq under Grant No. APQ-0589-1.05/08 and CNPq under Grant No. 309832/2007-1, and the CNPq-FWO cooperation program under Grant No. 490681/2010-7. M.V.M. acknowledges support from the CAPES-PVE program. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:105925 |
Serial |
1058 |
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Permanent link to this record |
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Author |
Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
Erratum : First-principles study of possible shallow donors in ZnAl2O4 spinel [Phys. Rev. B 87, 174101 (2013)] |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
88 |
Issue |
5 |
Pages |
059905-2 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
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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 |
000323572600009 |
Publication Date |
2013-08-27 |
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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 |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
3.836 |
Times cited |
1 |
Open Access |
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|
Notes |
; ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:110015 |
Serial |
1080 |
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Permanent link to this record |
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Author |
Mei, B.; Wiktor, C.; Turner, S.; Pougin, A.; Van Tendeloo, G.; Fischer, R.A.; Muhler, M.; Strunk, J. |
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Title |
Evidence for metalsupport interactions in Au modified TiOx/SBA-15 materials prepared by photodeposition |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
ACS catalysis |
Abbreviated Journal |
Acs Catal |
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Volume |
3 |
Issue |
12 |
Pages |
3041-3049 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Gold nanoparticles have been efficiently photodeposited onto titanate-loaded SBA-15 (Ti(x)/SBA-15) with different titania coordination. Transmission electron microscopy shows that relatively large Au nanoparticles are photodeposited on the outer surface of the Ti(x)/SBA-15 materials and that TiOx tends to form agglomerates in close proximity to the Au nanoparticles, often forming coreshell Au/TiOx structures. This behavior resembles typical processes observed due to strong-metal support interactions. In the presence of gold, the formation of hydrogen on Ti(x)/SBA-15 during the photodeposition process and the performance in the hydroxylation of terephthalic acid is greatly enhanced. The activity of the Au/Ti(x)/SBA-15 materials is found to depend on the TiOx loading, increasing with a larger amount of initially isolated TiO4 tetrahedra. Samples with initially clustered TiOx species show lower photocatalytic activities. When isolated zinc oxide (ZnOx) species are present on Ti(x)/SBA-15, gold nanoparticles are smaller and well dispersed within the pores. Agglomeration of TiOx species and the formation of Au/TiOx structures is negligible. The dispersion of gold and the formation of Au/TiOx in the SBA-15 matrix seem to depend on the mobility of the TiOx species. The mobility is determined by the initial degree of agglomeration of TiOx. Effective hydrogen evolution requires Au/TiOx coreshell composites as in Au/Ti(x)/SBA-15, whereas hydroxylation of terephthalic acid can also be performed with Au/ZnOx/TiOx/SBA-15 materials. However, isolated TiOx species have to be grafted onto the support prior to the zinc oxide species, providing strong evidence for the necessity of TiOSi bridges for high photocatalytic activity in terephthalic acid hydroxylation. |
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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 |
000328231400044 |
Publication Date |
2013-11-05 |
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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 |
2155-5435;2155-5435; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.614 |
Times cited |
22 |
Open Access |
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Notes |
262348 ESMI; FWO; 246791 COUNTATOMS; IAP-PAI; Hercules |
Approved |
Most recent IF: 10.614; 2013 IF: 7.572 |
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Call Number |
UA @ lucian @ c:irua:112502 |
Serial |
1094 |
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Permanent link to this record |
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Author |
Esfahani, D.N.; Covaci, L.; Peeters, F.M. |
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Title |
Field effect on surface states in a doped Mott-insulator thin film |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
3 |
Pages |
035131-35136 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Surface effects of a doped thin film made of a strongly correlated material are investigated both in the absence and presence of a perpendicular electric field. We use an inhomogeneous Gutzwiller approximation for a single-band Hubbard model in order to describe correlation effects. For low doping, the bulk value of the quasiparticle weight is recovered exponentially deep into the slab, but with increasing doping, additional Friedel oscillations appear near the surface. We show that the inverse correlation length has a power-law dependence on the doping level. In the presence of an electrical field, considerable changes in the quasiparticle weight can be realized throughout the system. We observe a large difference (as large as five orders of magnitude) in the quasiparticle weight near the opposite sides of the slab. This effect can be significant in switching devices that use the surface states for transport. DOI: 10.1103/PhysRevB.87.035131 |
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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 |
000313941000001 |
Publication Date |
2013-01-29 |
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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 |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
4 |
Open Access |
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|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI). ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:110086 |
Serial |
1190 |
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Permanent link to this record |
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Author |
Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M. |
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Title |
First-principles investigation of B- and N-doped fluorographene |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
88 |
Issue |
3 |
Pages |
035434-35435 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The effect of substitutional doping of fluorographene with boron and nitrogen atoms on its electronic and magnetic properties is investigated using first-principles calculations. It is found that boron dopants can be readily incorporated in the fluorographene crystal where they act as shallow acceptors and cause hole doping, but no changes in the magnetic properties are observed. Nitrogen dopants act as deep donors and give rise to a magnetic moment, but the resulting system becomes chemically unstable. These results are opposite to what was found for substitutional doping of graphane, i.e., hydrogenated graphene, in which case B substituents induce magnetism and N dopants do not. |
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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 |
000322083700002 |
Publication Date |
2013-07-22 |
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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 |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
16 |
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. H.S. is supported by a FWO Pegasus-long Marie Curie Fellowship. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:109807 |
Serial |
1210 |
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Permanent link to this record |
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Author |
Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
First-principles study of possible shallow donors in ZnAl2O4 spinel |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
17 |
Pages |
174101-174107 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
ZnAl2O4 (gahnite) is a ceramic which is considered a possible transparent conducting oxide (TCO) due to its wide band gap and transparency for UV. Defects play an important role in controlling the conductivity of a TCO material along with the dopant, which is the main source of conductivity in an otherwise insulating oxide. A comprehensive first-principles density functional theory study for point defects in ZnAl2O4 spinel is presented using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) to overcome the band gap problem. We have investigated the formation energies of intrinsic defects which include the Zn, Al, and O vacancy and the antisite defects: Zn at the Al site (ZnAl) and Al at the Zn site (AlZn). The antisite defect AlZn has the lowest formation energy and acts as a shallow donor, indicating possible n-type conductivity in ZnAl2O4 spinel by Al doping. |
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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 |
000318653300001 |
Publication Date |
2013-05-08 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
50 |
Open Access |
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Notes |
Iwt; Fwo |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:108769 |
Serial |
1219 |
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Permanent link to this record |
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Author |
Carraro, G.; Gasparotto, A.; Maccato, C.; Bontempi, E.; Lebedev, O.I.; Turner, S.; Sada, C.; Depero, L.E.; Van Tendeloo, G.; Barreca, D. |
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Title |
Fluorine doped Fe2O3 nanostructures by a one-pot plasma-assisted strategy |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
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Volume |
3 |
Issue |
45 |
Pages |
23762-23768 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The present work reports on the synthesis of fluorine doped Fe2O3 nanomaterials by a single-step plasma enhanced-chemical vapor deposition (PE-CVD) strategy. In particular, Fe(hfa)2TMEDA (hfa = 1,1,1,5,5,5-hexafluoro-2,4-pentanedionate; TMEDA = N,N,N′,N′-tetramethylethylenediamine) was used as molecular source for both Fe and F in Ar/O2 plasmas. The structure, morphology and chemical composition of the synthesized nanosystems were thoroughly analyzed by two-dimensional X-ray diffraction (XRD2), field emission-scanning electron microscopy (FE-SEM), X-ray photoelectron spectroscopy (XPS), secondary ion mass spectrometry (SIMS) and transmission electron microscopy (TEM). A suitable choice of processing parameters enabled the selective formation of α-Fe2O3 nanomaterials, characterized by an homogeneous F doping, even at 100 °C. Interestingly, a simultaneous control of the system nanoscale organization and fluorine content could be achieved by varying the sole growth temperature. The tailored properties of the resulting materials can be favourably exploited for several technological applications, ranging from photocatalysis, to photoelectrochemical cells and gas sensing. |
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Place of Publication |
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Language |
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Wos |
000326395800141 |
Publication Date |
2013-10-03 |
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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 |
2046-2069; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.108 |
Times cited |
23 |
Open Access |
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Notes |
Fwo |
Approved |
Most recent IF: 3.108; 2013 IF: 3.708 |
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Call Number |
UA @ lucian @ c:irua:111091 |
Serial |
1237 |
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Permanent link to this record |
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Author |
Van Duppen, B.; Peeters, F.M. |
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Title |
Four-band tunneling in bilayer graphene |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
20 |
Pages |
205427-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The conductance, the transmission, and the reflection probabilities through rectangular potential barriers and p-n junctions are obtained for bilayer graphene taking into account the four bands of the energy spectrum. We have evaluated the importance of the skew hopping parameters gamma(3) and gamma(4) to these properties and show that for energies E > gamma(1)/100 their effect is negligible. For high energies two modes of propagation exist and we investigate scattering between these modes. For perpendicular incidence both propagation modes are decoupled, and scattering between them is forbidden. This extends the concept of pseudospin as defined within the two-band approximation to a four-band model and corresponds to the (anti) symmetry of the wave functions under in-plane mirroring. New transmission resonances are found that appear as sharp peaks in the conductance which are absent in the two-band approximation. The application of an interlayer bias to the system (1) breaks the pseudospin structure, (2) opens a band gap that results in a distinct feature of suppressed transmission in the conductance, and (3) breaks the angular symmetry with respect to normal incidence in the transmission and reflection. |
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Publisher |
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Place of Publication |
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Language |
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Wos |
000319282000002 |
Publication Date |
2013-05-21 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
37 |
Open Access |
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|
Notes |
; This work was supported by the European Science Foundation (ESF) under the EUROCORES Program Euro-GRAPHENE within the project CONGRAN, the Flemish Science Foundation (FWO-Vl) by an aspirant research grant to B. Van Duppen and the Methusalem Programme of the Flemish Government. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:109001 |
Serial |
1269 |
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Permanent link to this record |
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Author |
Abakumov, A.M.; Batuk, D.; Tsirlin, A.A.; Prescher, C.; Dubrovinsky, L.; Sheptyakov, D.V.; Schnelle, W.; Hadermann, J.; Van Tendeloo, G. |
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Title |
Frustrated pentagonal Cairo lattice in the non-collinear antiferromagnet Bi4Fe5O13F |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
2 |
Pages |
024423-24429 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We report on the crystal structure and magnetism of the iron-based oxyfluoride Bi4Fe5O13F, a material prototype of the Cairo pentagonal spin lattice. The crystal structure of Bi4Fe5O13F is determined by a combination of neutron diffraction, synchrotron x-ray diffraction, and transmission electron microscopy. It comprises layers of FeO6 octahedra and FeO4 tetrahedra forming deformed pentagonal units. The topology of these layers resembles a pentagonal least-perimeter tiling, which is known as the Cairo lattice. This topology gives rise to frustrated exchange couplings and underlies a sequence of magnetic transitions at T-1 = 62 K, T-2 = 71 K, and T-N = 178 K, as determined by thermodynamic measurements and neutron diffraction. Below T-1, Bi4Fe5O13F forms a fully ordered non-collinear antiferromagnetic structure, whereas the magnetic state between T-1 and T-N may be partially disordered according to the sizable increase in the magnetic entropy at T-1 and T-2. Bi4Fe5O13F reveals unanticipated magnetic transitions on the pentagonal Cairo spin lattice and calls for a further work on finite-temperature properties of this strongly frustrated spin model. DOI: 10.1103/PhysRevB.87.024423 |
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Language |
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Wos |
000314224800002 |
Publication Date |
2013-02-01 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
17 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:107688 |
Serial |
1293 |
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Permanent link to this record |