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Author | Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
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 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000323572600009 | Publication Date | 2013-08-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 1 | Open Access | |
Notes | ; ; | Approved | Most recent IF: 3.836; 2013 IF: 3.664 | ||
Call Number | UA @ lucian @ c:irua:110015 | Serial | 1080 | ||
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Author | Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
Title | First-principles study of possible shallow donors in ZnAl2O4 spinel | Type | A1 Journal article | ||
Year | 2013 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 87 | Issue | 17 | Pages | 174101-174107 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
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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Publisher | Place of Publication | Editor | |||
Language | Wos | 000318653300001 | Publication Date | 2013-05-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 50 | Open Access | |
Notes | Iwt; Fwo | Approved | Most recent IF: 3.836; 2013 IF: 3.664 | ||
Call Number | UA @ lucian @ c:irua:108769 | Serial | 1219 | ||
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Author | Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D. | ||||
Title | Homologous series of layered structures in binary and ternary Bi-Sb-Te-Se systems : ab initio study | Type | A1 Journal article | ||
Year | 2014 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 89 | Issue | 5 | Pages | 054106-54109 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | In order to account explicitly for the existence of long-periodic layered structures and the strong structural relaxations in the most common binary and ternary alloys of the Bi-Sb-Te-Se system, we have developed a one-dimensional cluster expansion (CE) based on first-principles electronic structure calculations, which accounts for the Bi and Sb bilayer formation. Excellent interlayer distances are obtained with a van der Waals density functional. It is shown that a CE solely based on pair interactions is sufficient to provide an accurate description of the ground-state energies of Bi-Sb-Te-Se binary and ternary systems without making the data set of ab initio calculated structures unreasonably large. For the binary alloys A1−xQx (A=Sb, Bi; Q=Te, Se), a ternary CE yields an almost continuous series of (meta)stable structures consisting of consecutive A bilayers next to consecutive A2Q3 for 0<x<0.6. For x>0.6, the binary alloy segregates into pure Q and A2Q3. The Bi-Sb system is described by a quaternary CE and is found to be an ideal solid solution stabilized by entropic effects at T≠0 K but with an ordered structure of alternating Bi and Sb layers for x=0.5 at T=0 K. A quintuple CE is used for the ternary Bi-Sb-Te system, where stable ternary layered compounds with an arbitrary stacking of Sb2Te3, Bi2Te3, and Te-Bi-Te-Sb-Te quintuple units are found, optionally separated by mixed Bi/Sb bilayers. Electronic properties of the stable compounds were studied taking spin-orbit coupling into account. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000332420900001 | Publication Date | 2014-03-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 5 | Open Access | |
Notes | Fwo; Hercules | Approved | Most recent IF: 3.836; 2014 IF: 3.736 | ||
Call Number | UA @ lucian @ c:irua:114910 | Serial | 1487 | ||
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Author | Sarmadian, N.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
Title | Influence of Al concentration on the optoelectronic properties of Al-doped MgO | Type | A1 Journal article | ||
Year | 2012 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 86 | Issue | 20 | Pages | 205129-5 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We use density functional theory within the local density approximation to investigate the structural, electronic, and optical properties of Al-doped MgO. The concentrations considered range from 6% to 56%. In the latter case, we also compare the optical properties of the amorphous and crystalline phases. We find that, overall, the electronic properties of the crystalline phases change qualitatively little with Al concentration. On the other hand, the changes in the electronic structure in the amorphous phase are more important, most notably because of deep impurity levels in the band gap that are absent in the crystalline phase. This leads to observable effects in, e.g., the optical absorption edge and in the refractive index. Thus, the latter can be used to characterize the crystalline to amorphous transition with Al doping level. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000311605000003 | Publication Date | 2012-11-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 5 | Open Access | |
Notes | Iwt; Fwo | Approved | Most recent IF: 3.836; 2012 IF: 3.767 | ||
Call Number | UA @ lucian @ c:irua:105137 | Serial | 1612 | ||
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Author | Lobato, I.; Partoens, B. | ||||
Title | Multiple Dirac particles in AA-stacked graphite and multilayers of graphene | Type | A1 Journal article | ||
Year | 2011 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 83 | Issue | 16 | Pages | 165429-165429,9 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Using the tight-binding formalism we show that in the recently experimentally realized AA-stacked graphite in essence two types of massless relativistic Dirac particles are present with a different effective speed of light. We also investigate how the electronic structure evolves from a single graphene sheet into AA-stacked graphite. It is shown that in contrast to AB-stacked graphene layers, the spectrum of AA-stacked graphene layers can be considered as a superposition of single-layer spectra and only particles with a linear spectrum at the Fermi energy around the K point are present. From the evolution of the band overlap we show that 6 multilayers of AA-stacked graphene already behave as AA-stacked graphite. The evolution of the effective speeds of light of the Dirac particles to their bulk values shows exactly the same behavior. The tight-binding parameters we use to describe AA-stacked graphite and multilayers of graphene are obtained by ab initio calculations. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000290113900005 | Publication Date | 2011-04-21 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 68 | Open Access | |
Notes | ; ; | Approved | Most recent IF: 3.836; 2011 IF: 3.691 | ||
Call Number | UA @ lucian @ c:irua:89717 | Serial | 2225 | ||
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Author | Shanenko, A.A.; Croitoru, M.D.; Peeters, F.M. | ||||
Title | Oscillations of the superconducting temperature induced by quantum well states in thin metallic films: numerical solution of the Bogoliubov-de Gennes equations | Type | A1 Journal article | ||
Year | 2007 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 75 | Issue | 1 | Pages | 014519,1-9 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000243894600126 | Publication Date | 2007-01-17 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 85 | Open Access | |
Notes | Fwo-Vi; Bof-Top; Iap | Approved | Most recent IF: 3.836; 2007 IF: 3.172 | ||
Call Number | UA @ lucian @ c:irua:63749 | Serial | 2535 | ||
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Author | Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D. | ||||
Title | Stability of Sb-Te layered structures : first-principles study | Type | A1 Journal article | ||
Year | 2012 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 85 | Issue | 14 | Pages | 144114-144114,8 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Using an effective one-dimensional cluster expansion in combination with first-principles electronic structure calculations we have studied the energetics and electronic properties of Sb-Te layered systems. For a Te concentration between 0 and 60 at. % an almost continuous series of metastable structures is obtained consisting of consecutive Sb bilayers next to consecutive Sb2Te3 units, with the general formula (Sb-2)(n)(Sb2Te3)(m) (n, m = 1,2, ... ). Between 60 and 100 at.% no stable structures are found. We account explicitly for the weak van derWaals bonding between Sb bilayers and Sb2Te3 units by using a recently developed functional, which strongly improves the interlayer bonding distances. At T = 0 K, no evidence is found for the existence of two separate single-phase regions delta and gamma and a two-phase region delta + gamma. Metastable compounds with a Te concentration between 0 and 40 at. % are semimetallic, whereas compounds with a Te concentration between 50 and 60 at. % are semiconducting. Compounds with an odd number of Sb layers are metallic and have a much higher formation energy than those with an even number of consecutive Sb layers, thereby favoring the formation of Sb bilayers. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000303115400004 | Publication Date | 2012-04-23 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 14 | Open Access | |
Notes | Iwt; Fwo | Approved | Most recent IF: 3.836; 2012 IF: 3.767 | ||
Call Number | UA @ lucian @ c:irua:98255 | Serial | 3129 | ||
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Author | Croitoru, M.D.; Shanenko, A.A.; Kaun, C.C.; Peeters, F.M. | ||||
Title | Superconducting nanowires: interplay of discrete transverse modes with supercurrent | Type | A1 Journal article | ||
Year | 2009 | Publication | Physical review : B : solid state | Abbreviated Journal | Phys Rev B |
Volume | 80 | Issue | 2 | Pages | 024513,1-024513,11 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | From a numerical solution of the Bogoliubov-de Gennes equations, we investigate an interplay of the transverse discrete modes with a longitudinal supercurrent in a metallic cylindrical superconducting nanowire. The superconductor-to-normal transition induced by a longitudinal superflow of electrons is found to occur as a cascade of jumps in the order parameter (supercurrent and superfluid density) as a function of the superfluid velocity for diameters d<1015 nm (for Al parameters) and sufficiently low temperatures T<0.30.4Tc, with Tc the critical temperature. When approaching Tc, the jumps are smoothed into steplike but continuous drops. A similar picture occurs for d>1520 nm. Only when the diameter exceeds 5070 nm the quantum-size cascades are fully washed out, and we arrive at the mesoscopic regime. Below this regime the critical current density jc exhibits the quantum-size oscillations with pronounced resonant enhancements: the smaller the diameter, the more significant is the enhancement. Thickness fluctuations of real samples will smooth out such oscillations into an overall growth of jc with decreasing nanowire diameter. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000268617500092 | Publication Date | 2009-07-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 21 | Open Access | |
Notes | Approved | Most recent IF: 3.836; 2009 IF: 3.475 | |||
Call Number | UA @ lucian @ c:irua:77949 | Serial | 3358 | ||
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Author | Govaerts, K.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | van der Waals bonding and the quasiparticle band structure of SnO from first principles | Type | A1 Journal article | ||
Year | 2013 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 87 | Issue | 23 | Pages | 235210-235217 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | In this work we have investigated the structural and electronic properties of SnO, which is built up from layers kept together by van der Waals (vdW) forces. The combination of a vdW functional within density functional theory (DFT) and quasiparticle band structure calculations within the GW approximation provides accurate values for the lattice parameters, atomic positions, and the electronic band structure including the fundamental (indirect) and the optical (direct) band gap without the need of experimental or empirical input. A systematic comparison is made between different levels of self-consistency within the GW approach {following the scheme of Shishkin et al. [Phys. Rev. B 75, 235102 (2007)]} and the results are compared with DFT and hybrid functional results. Furthermore, the effect of the vdW-corrected functional as a starting point for the GW calculation of the band gap has been investigated. Finally, we studied the effect of the vdW functional on the electron charge density. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000321061000003 | Publication Date | 2013-07-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 50 | Open Access | |
Notes | IWT; FWO; Hercules | Approved | Most recent IF: 3.836; 2013 IF: 3.664 | ||
Call Number | UA @ lucian @ c:irua:109596 | Serial | 3835 | ||
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Author | Bercx, M.; Partoens, B.; Lamoen, D. | ||||
Title | Quantitative modeling of secondary electron emission from slow-ion bombardment on semiconductors | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 99 | Issue | 8 | Pages | 085413 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | When slow ions incident on a surface are neutralized, the excess potential energy is passed on to an electron inside the surface, leading to emission of secondary electrons. The microscopic description of this process, as well as the calculation of the secondary electron yield, is a challenging problem due to its complexity as well as its sensitivity to surface properties. One of the first quantitative descriptions was articulated in the 1950s by Hagstrum, who based his calculation on a parametrization of the density of states of the material. In this paper, we present a model for calculating the secondary electron yield, derived from Hagstrum’s initial approach. We use first-principles density functional theory calculations to acquire the necessary input and introduce the concept of electron cascades to Hagstrum’s model in order to improve the calculated spectra, as well as remove its reliance on fitting parameters. We apply our model to He+ and Ne+ ions incident on Ge(111) and Si(111) and obtain yield spectra that match closely to the experimental results of Hagstrum. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000458367800010 | Publication Date | 2019-02-11 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 5 | Open Access | OpenAccess |
Notes | We would like to thank Prof. D. Depla for the useful discussions on the secondary electron yield. Furthermore, we acknowledge financial support of FWO-Vlaanderen through project G.0216.14N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWOVlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: 3.836 | ||
Call Number | EMAT @ emat @UA @ admin @ c:irua:157174 | Serial | 5154 | ||
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Author | Milovanović, S.P.; Andelkovic, M.; Covaci, L.; Peeters, F.M. | ||||
Title | Band flattening in buckled monolayer graphene | Type | A1 Journal article | ||
Year | 2020 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
Volume | 102 | Issue | 24 | Pages | 245427 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | The strain fields of periodically buckled graphene induce a periodic pseudomagnetic field (PMF) that modifies the electronic band structure. From the geometry, amplitude, and period of the periodic pseudomagnetic field, we determine the necessary conditions to access the regime of correlated phases by examining the band flattening. As compared to twisted bilayer graphene the proposed system has the advantages that (1) only a single layer of graphene is needed, (2) one is not limited to hexagonal superlattices, and (3) narrower flat bandwidth and larger separation between flat bands can be induced. We, therefore, propose that periodically strained graphene single layers can become a platform for the exploration of exotic many-body phases. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000602844600007 | Publication Date | 2020-12-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.7 | Times cited | 27 | Open Access | OpenAccess |
Notes | ; S.P.M. is supported by the Flemish Science Foundation (FWO). We thank E. Y. Andrei, Y. Jiang, and J. Mao for fruitful discussions. ; | Approved | Most recent IF: 3.7; 2020 IF: 3.836 | ||
Call Number | UA @ admin @ c:irua:175021 | Serial | 6684 | ||
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Author | Zhang, L.; Turner, S.; Brosens, F.; Verbeeck, J. | ||||
Title | Model-based determination of dielectric function by STEM low-loss EELS | Type | A1 Journal article | ||
Year | 2010 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 81 | Issue | 3 | Pages | 035102 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Theory of quantum systems and complex systems | ||||
Abstract | Dielectric properties of materials are crucial in describing the electromagnetic response of materials. As devices are becoming considerably smaller than the optical wavelength, the conventional measuring methods based on optical response are limited by their spatial resolution. Electron energy loss spectroscopy performed in a scanning transmission electron microscope is a good alternative to obtain the dielectric properties with excellent spatial resolution. Due to the overlap of diffraction discs in scanning transmission electron microscopy, it is difficult to apply conventional experimental settings to suppress retardation losses. In this contribution, a relativistic dielectric model for the loss function is presented which is used in a model based optimization scheme to estimate the complex dielectric function of a material. The method is applied to experiments on bulk diamond and SrTiO3 and shows a good agreement with optical reference data when retardation effects are included. Application of this technique to nanoparticles is possible but several theoretical assumptions made in the model of the loss function are violated and interpretation becomes problematic. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000274002300027 | Publication Date | 2010-01-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 9 | Open Access | |
Notes | Esteem – 026019; Fwo | Approved | Most recent IF: 3.836; 2010 IF: 3.774 | ||
Call Number | UA @ lucian @ c:irua:81258UA @ admin @ c:irua:81258 | Serial | 2098 | ||
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Author | Lamoen, D.; Ballone, P.; Parrinello, M. | ||||
Title | Electronic structure, screening and charging effects at a metal/organic tunneling junction: a first principles study | Type | A1 Journal article | ||
Year | 1996 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 54 | Issue | Pages | 5097 | |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | A1996VE48800102 | Publication Date | 0000-00-00 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121; 0163-1829 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.736 | Times cited | 33 | Open Access | |
Notes | Approved | PHYSICS, CONDENSED MATTER 16/67 Q1 # | |||
Call Number | UA @ lucian @ c:irua:15820 | Serial | 1018 | ||
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Author | Rosenauer, A.; Schowalter, M.; Glas, F.; Lamoen, D. | ||||
Title | First-principles calculations of 002 structure factors for electron scattering in strained InxGa1-xAs | Type | A1 Journal article | ||
Year | 2005 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
Volume | 72 | Issue | 8 | Pages | 1-10 |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
Abstract | This work provides values of electron scattering 002 structure factors for InxGa1-xAs as a function of the In concentration x=0 to 1. These results allow accurate compositional analysis of pseudomorphically grown InxGa1-xAs/GaAs layers by transmission electron microscopy methods relying on the chemical sensitivity of the (002) beam. The calculations go beyond the limits of the isolated atom approximation, because they take into account charge redistribution effects between atomic sites in the crystal, strain, and static atomic displacements. The computations were performed by the full potential linearized augmented plane-wave method using a generalized gradient approximation for the exchange and correlation part of the potential. The calculations of strained InxGa1-xAs correspond to the strain state in specimens with large, small, and intermediate thickness in the electron beam direction. Additionally, the effect of static atomic displacements is taken into account. All results are listed in a parameterized form. The calculated 002 structure factor vanishes at an In concentration of 16.4%. This value is in a good agreement with previously reported experimental measurements. Hence, our results are a significant improvement with respect to the isolated atom approximation which is conventionally applied in transmission electron microscopy simulations, and which predicts a value of 22.5%. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000231564600106 | Publication Date | 2005-08-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 42 | Open Access | |
Notes | Approved | Most recent IF: 3.836; 2005 IF: 3.185 | |||
Call Number | UA @ lucian @ c:irua:54918 | Serial | 1201 | ||
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Author | Leys, F.E.; March, N.H.; Lamoen, D. | ||||
Title | High pressure limiting forms of the zero-temperature equations of state of Ta and Pu from relativistic Thomas-Fermi theory | Type | A1 Journal article | ||
Year | 2003 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
Volume | 67 | Issue | Pages | 064109 | |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000181501100021 | Publication Date | 2003-03-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0163-1829;1095-3795; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 1 | Open Access | |
Notes | Approved | Most recent IF: 3.836; 2003 IF: NA | |||
Call Number | UA @ lucian @ c:irua:45628 | Serial | 1439 | ||
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Author | Leys, F.E.; March, N.H.; Angilella, G.G.N.; Lamoen, D. | ||||
Title | Self consistent nonlocal linear-response theory of a relativistic electron gas | Type | A1 Journal article | ||
Year | 2003 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
Volume | 67 | Issue | Pages | 113105 | |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000182035100005 | Publication Date | 2003-04-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0163-1829;1095-3795; | ISBN | Additional Links | UA library record; WoS full record; | |
Impact Factor | 3.836 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 3.836; 2003 IF: NA | |||
Call Number | UA @ lucian @ c:irua:45627 | Serial | 2973 | ||
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Author | Misko, V.R.; Fomin, V.M.; Devreese, J.T. | ||||
Title | Strong enhancement of superconductivity in a nanosized Pb bridge | Type | A1 Journal article | ||
Year | 2001 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
Volume | 64 | Issue | Pages | 014517,1-13 | |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000169711900093 | Publication Date | 2002-07-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0163-1829;1095-3795; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 28 | Open Access | |
Notes | Approved | Most recent IF: 3.836; 2001 IF: NA | |||
Call Number | UA @ lucian @ c:irua:34316 | Serial | 3181 | ||
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Author | Fomin, V.M.; Misko, V.R.; Devreese, J.T.; Moshchalkov, V.V. | ||||
Title | Superconducting mesoscopic square loop | Type | A1 Journal article | ||
Year | 1998 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
Volume | 58 | Issue | Pages | 11703-11715 | |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000076716700093 | Publication Date | 2002-07-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0163-1829;1095-3795; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 43 | Open Access | |
Notes | Approved | Most recent IF: 3.836; 1998 IF: NA | |||
Call Number | UA @ lucian @ c:irua:21906 | Serial | 3354 | ||
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Author | Janssen, G.; Goovaerts, E.; Bouwen, A.; Partoens, B.; van Daele, B.; Zurauskiene, N.; Koenraad, P.M.; Wolter, J.H. | ||||
Title | Observation of cyclotron resonance in an InAs/GaAs wetting layer with shallowly formed quantum dots | Type | A1 Journal article | ||
Year | 2003 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 68 | Issue | Pages | 045329,1-6 | |
Keywords | A1 Journal article; Nanostructured and organic optical and electronic materials (NANOrOPT); Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000185239600080 | Publication Date | 2003-08-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0163-1829;1095-3795; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 10 | Open Access | |
Notes | FWO G.0110.96 and G.0409.02; IAP-V | Approved | Most recent IF: 3.836; 2003 IF: NA | ||
Call Number | UA @ lucian @ c:irua:43316 | Serial | 2416 | ||
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Author | Nistor, S.V.; Stefan, M.; Nistor, L.C.; Goovaerts, E.; Van Tendeloo, G. | ||||
Title | Incorporation and localization of substitutional Mn2+ ions in cubic ZnS quantum dots | Type | A1 Journal article | ||
Year | 2010 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 81 | Issue | 3 | Pages | 035336,1-035336,6 |
Keywords | A1 Journal article; Nanostructured and organic optical and electronic materials (NANOrOPT); Electron microscopy for materials research (EMAT) | ||||
Abstract | Multifrequency electron paramagnetic resonance (EPR) and high resolution transmission electron microscopy (HRTEM) investigations were performed on small (2 nm) cubic ZnS nanocrystals (quantum dotsQDs) doped with 0.2% mol Mn2+, self-assembled into a mesoporous structure. The EPR data analysis shows that the substitutional Mn2+ ions are localized at Zn2+ sites subjected to a local axial lattice distortion, resulting in the observed zero-field-splitting parameter |D|=41×10−4 cm−1. The local distortion is attributed to the presence in the second shell of ligands of a stacking fault or twin, which alters the normal stacking sequence of the cubic structure. The HRTEM results confirm the presence of such extended planar defects in a large percentage of the investigated QDs, which makes possible the proposed substitutional Mn2+ impurity ions localization model. Based on these results it is suggested that the high doping levels of Mn2+ ions observed in cubic ZnS and possible in other II-VI semiconductor QDs prepared at low temperatures can be explained by the assistance of the extended lattice defects in the impurities incorporation. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000277970900007 | Publication Date | 2010-01-29 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 55 | Open Access | |
Notes | Fwo | Approved | Most recent IF: 3.836; 2010 IF: 3.774 | ||
Call Number | UA @ lucian @ c:irua:83649 | Serial | 1597 | ||
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Author | Nishio, K.; Lu, A.K.A.; Pourtois, G. | ||||
Title | Low-strain Si/O superlattices with tunable electronic properties : ab initio calculations | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 91 | Issue | 91 | Pages | 165303 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We propose that low-strain Si/O superlattices can be constructed by connecting reconstructed Si{001} surfaces by Si-O-Si bridges. Ab initio calculations show that our models are energetically more favorable than all the models proposed so far. The part of our Si/O superlattice model is experimentally accessible just by oxidizing a Si( 001) substrate. To complete our Si/O superlattice model, we propose a three-step method. We also explore the potential of our Si/O superlattice models for new materials used in future Si electronics. We find that the location of the channel where the carriers travel can be controlled between the interfaces and the Si layers by the insertion of O atoms into the Si-Si dimers. By revealing the origins of the interface electron and hole states, we find that similar interface states should be easily achieved for Si slabs and Si substrates. Interestingly, the interface electrons and holes have small effective masses in the direction parallel to the channel and large effective masses in the direction normal to the channel, which makes the Si/O superlattices attractive to be used for channel materials. We also find that the valley splitting of Si is enhanced by the formation of the Si/O/Si interfaces, which is ideal for developing Si-based qubits. Our findings open new perspectives to design and control the electronic properties of Si. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000352986700002 | Publication Date | 2015-04-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 6 | Open Access | |
Notes | Approved | Most recent IF: 3.836; 2015 IF: 3.736 | |||
Call Number | c:irua:125998 | Serial | 1852 | ||
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Author | Scarrozza, M.; Pourtois, G.; Houssa, M.; Heyns, M.; Stesmans, A. | ||||
Title | Oxidation of the GaAs(001) surface : insights from first-principles calculations | Type | A1 Journal article | ||
Year | 2012 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 85 | Issue | 19 | Pages | 195307-195307,8 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We performed a detailed investigation of the oxidation of the technologically relevant GaAs(001)-beta 2(2x4) surface via density functional calculations. The purpose is to gain insights on the atomistic mechanisms and local bondings that underlie the degradation of the surface properties once exposed to oxygen. The study comprises the adsorption of single O atoms, through the sampling of several adsorption sites, and the subsequent formation of the O adsorbate at increasing coverage by taking into account multiple-atom adsorption. Based on the evaluation of the energetics and the structural properties of the atomistic models generated, the results here reported delineate a consistent picture of the initial stage of the surface oxidation: (i) at low coverage, in the limit of single O insertions, oxygen is incorporated on the surface forming a twofold-bridging Ga-O-As bond; (ii) at increasing coverage, as multiple O atoms are involved, this is accompanied by the formation of a threefold-coordinated bond (with two Ga and one As atoms); (iii) the latter has important implications regarding the electronic properties of the adsorbate since this O bonding may result in the formation of As dangling bonds. Moreover, a clear trend of increased energy gain for the incorporation of neighboring O atoms compared to single O insertions indicates that the formation of oxide clusters is favored over a regime of uniform oxidation. Our findings provide a detailed description of the O bonding and stress the importance of modeling the adsorption of multiple O atoms for an accurate description of the surface oxidation. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000303755700006 | Publication Date | 2012-05-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 15 | Open Access | |
Notes | Approved | Most recent IF: 3.836; 2012 IF: 3.767 | |||
Call Number | UA @ lucian @ c:irua:99122 | Serial | 2538 | ||
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Author | Mees, M.J.; Pourtois, G.; Neyts, E.C.; Thijsse, B.J.; Stesmans, A. | ||||
Title | Uniform-acceptance force-bias Monte Carlo method with time scale to study solid-state diffusion | Type | A1 Journal article | ||
Year | 2012 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 85 | Issue | 13 | Pages | 134301-134301,9 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Monte Carlo (MC) methods have a long-standing history as partners of molecular dynamics (MD) to simulate the evolution of materials at the atomic scale. Among these techniques, the uniform-acceptance force-bias Monte Carlo (UFMC) method [ G. Dereli Mol. Simul. 8 351 (1992)] has recently attracted attention [ M. Timonova et al. Phys. Rev. B 81 144107 (2010)] thanks to its apparent capacity of being able to simulate physical processes in a reduced number of iterations compared to classical MD methods. The origin of this efficiency remains, however, unclear. In this work we derive a UFMC method starting from basic thermodynamic principles, which leads to an intuitive and unambiguous formalism. The approach includes a statistically relevant time step per Monte Carlo iteration, showing a significant speed-up compared to MD simulations. This time-stamped force-bias Monte Carlo (tfMC) formalism is tested on both simple one-dimensional and three-dimensional systems. Both test-cases give excellent results in agreement with analytical solutions and literature reports. The inclusion of a time scale, the simplicity of the method, and the enhancement of the time step compared to classical MD methods make this method very appealing for studying the dynamics of many-particle systems. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000302290500001 | Publication Date | 2012-04-03 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 31 | Open Access | |
Notes | Approved | Most recent IF: 3.836; 2012 IF: 3.767 | |||
Call Number | UA @ lucian @ c:irua:97160 | Serial | 3809 | ||
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Author | Sankaran, K.; Swerts, J.; Couet, S.; Stokbro, K.; Pourtois, G. | ||||
Title | Oscillatory behavior of the tunnel magnetoresistance due to thickness variations in Ta vertical bar CoFe vertical bar MgO magnetic tunnel junctions : a first-principles study | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 94 | Issue | 94 | Pages | 094424 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | To investigate the impact of both the CoFe ferromagnetic layer thickness and the capping paramagnetic layer on the tunnel magnetoresistance (TMR), we performed first-principles simulations on epitaxial magnetic tunnel junctions contacted with either CoFe or Ta paramagnetic capping layers. We observed a strong oscillation of the TMR amplitude with respect to the thickness of the ferromagnetic layer. The TMR is found to be amplified whenever the MgO spin tunnel barrier is thickened. Quantization of the electronic structure of the ferromagnetic layers is found to be at the origin of this oscillatory behavior. Metals such as Ta contacting the magnetic layer are found to enhance the amplitude of the oscillations due to the occurrence of an interface dipole. The latter drives the band alignment and tunes the nature of the spin channels that are active during the tunneling process. Subsequently, the regular transmission spin channels are modulated in the magnetic tunnel junction stack and other complex ones are being activated. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000383860700004 | Publication Date | 2016-09-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2469-9950;2469-9969; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 4 | Open Access | |
Notes | Approved | Most recent IF: 3.836 | |||
Call Number | UA @ lucian @ c:irua:137122 | Serial | 4468 | ||
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Author | Dzhurakhalov, A.A.; Atanasov, I.; Hou, M. | ||||
Title | Calculation of binary and ternary metallic immiscible clusters with icosahedral structures | Type | A1 Journal article | ||
Year | 2008 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | Issue | Pages | 115415 | ||
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Recently, core-shell Ag-Co, Ag-Cu, and “onionlike” Cu-Co equilibrium configurations were predicted in the case of isolated face centered cubic (fcc) bimetallic clusters, and three shell onionlike configurations were predicted in the case of ternary metallic clusters with spherical and truncated octahedral morphologies. In the present paper, immiscible binary CuCo and ternary AgCuCo clusters with icosahedral structures are studied as functions of their size and composition. Clusters studied are formed by 13, 55, 147, 309, and 561 atoms corresponding to the five smallest possible closed shell icosahedral structures. An embedded atom model potential is used to describe their cohesion. Equilibrium configurations are investigated by means of Metropolis Monte Carlo free energy minimization in the (NPT) canonical ensemble. Most simulations are achieved at 10 and 300 K. The effect of temperature on segregation ordering is systematically investigated. Selected cases are used to identify the effect of size and composition on melting. In contrast with fcc clusters, homogeneous onionlike configurations of binary clusters are not predicted. When it is allowed by the composition, a complete outer shell is formed by Cu in binary Cu-Co clusters and by Ag in ternary Ag-Cu-Co clusters. Depending on temperature, Co may precipitate into decahedral groups under the Cu vertices of the icosahedra in binary clusters, while the Co-Cu configuration in ternary clusters drastically depends on the Ag coating. Despite the multicomponent character of the clusters and the immiscibility of the species forming them, for most compositions and sizes, equilibrium structures remain close to perfectly icosahedral at 10 K as well as at 300 K. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000254542800167 | Publication Date | 2008-03-11 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121; 1550-235x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 11 | Open Access | |
Notes | Approved | Most recent IF: 3.836; 2008 IF: 3.322 | |||
Call Number | UA @ lucian @ c:irua:104033 | Serial | 4517 | ||
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Author | de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P. | ||||
Title | Method to quantify the delocalization of electronic states in amorphous semiconductors and its application to assessing charge carrier mobility of p-type amorphous oxide semiconductors | Type | A1 Journal article | ||
Year | 2018 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 97 | Issue | 4 | Pages | 045208 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Amorphous semiconductors are usually characterized by a low charge carrier mobility, essentially related to their lack of long-range order. The development of such material with higher charge carrier mobility is hence challenging. Part of the issue comes from the difficulty encountered by first-principles simulations to evaluate concepts such as the electron effective mass for disordered systems since the absence of periodicity induced by the disorder precludes the use of common concepts derived from condensed matter physics. In this paper, we propose a methodology based on first-principles simulations that partially solves this problem, by quantifying the degree of delocalization of a wave function and of the connectivity between the atomic sites within this electronic state. We validate the robustness of the proposed formalism on crystalline and molecular systems and extend the insights gained to disordered/amorphous InGaZnO4 and Si. We also explore the properties of p-type oxide semiconductor candidates recently reported to have a low effective mass in their crystalline phases [G. Hautier et al., Nat. Commun. 4, 2292 (2013)]. Although in their amorphous phase none of the candidates present a valence band with delocalization properties matching those found in the conduction band of amorphous InGaZnO4, three of the seven analyzed materials show some potential. The most promising candidate, K2Sn2O3, is expected to possess in its amorphous phase a slightly higher hole mobility than the electron mobility in amorphous silicon. | ||||
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Corporate Author | Thesis | ||||
Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
Language | Wos | 000423427600005 | Publication Date | 2018-01-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 2 | Open Access | OpenAccess |
Notes | Approved | Most recent IF: 3.836 | |||
Call Number | UA @ lucian @ c:irua:149318 | Serial | 4943 | ||
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Author | Bakalov, P.; Esfahani, D.N.; Covaci, L.; Peeters, F.M.; Tempere, J.; Locquet, J.-P. | ||||
Title | Electric-field-driven Mott metal-insulator transition in correlated thin films : an inhomogeneous dynamical mean-field theory approach | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 93 | Issue | 93 | Pages | 165112 |
Keywords | A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) | ||||
Abstract | Simulations are carried out based on the dynamical mean-field theory (DMFT) in order to investigate the properties of correlated thin films for various values of the chemical potential, temperature, interaction strength, and applied transverse electric field. Application of a sufficiently strong field to a thin film at half filling leads to the appearance of conducting regions near the surfaces of the film, whereas in doped slabs the application of a field leads to a conductivity enhancement on one side of the film and a gradual transition to the insulating state on the opposite side. In addition to the inhomogeneous DMFT, a local density approximation (LDA) is considered in which the particle density n, quasiparticle residue Z, and spectral weight at the Fermi level A(ω=0) of each layer are approximated by a homogeneous bulk environment. A systematic comparison between the two approaches reveals that the less expensive LDA results are in good agreement with the DMFT approach, except close to the metal-to-insulator transition points and in the layers immediately at the film surfaces. LDA values for n are overall more reliable than those for Z and A(ω=0). The hysteretic behavior (memory effect) characteristic of the bulk doping driven Mott transition persists in the slab. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000373572700002 | Publication Date | 2016-04-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121; 1550-235x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 5 | Open Access | |
Notes | ; This work was partially funded by the Flemish Fund for Scientific Research (FWO Belgium) under FWO Grant No. G.0520.10 and the joint FWF (Austria)-FWO Grant No. GOG6616N, and by the SITOGA FP7 project. Most of the calculations were performed on KU Leuven's ThinKing HPC cluster provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. ; | Approved | Most recent IF: 3.836 | ||
Call Number | UA @ lucian @ c:irua:132872 | Serial | 4167 | ||
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Author | Zhao, H.J.; Misko, V.R.; Tempere, J.; Nori, F. | ||||
Title | Pattern formation in vortex matter with pinning and frustrated intervortex interactions | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 95 | Issue | 95 | Pages | 104519 |
Keywords | A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) | ||||
Abstract | We investigate the effects related to vortex-core deformations when vortices approach each other. As a result of these vortex-core deformations, the vortex-vortex interaction effectively acquires an attractive component leading to a variety of vortex patterns typical for systems with nonmonotonic repulsive-attractive interaction, such as stripes and labyrinths. The core deformations are anisotropic and can induce frustration in the vortex-vortex interaction. In turn, this frustration has an impact on the resulting vortex patterns, which are analyzed in the presence of additional random pinning, as a function of the pinning strength. This analysis can be applicable to vortices in multiband superconductors or to vortices in Bose-Einstein condensates. | ||||
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Corporate Author | Thesis | ||||
Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
Language | Wos | 000399138800006 | Publication Date | 2017-03-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 5 | Open Access | |
Notes | ; We acknowledge fruitful discussions with E. Babaev and V. Gladilin. This work is partially supported by the Natural Science Foundation of Jiangsu Province (Grant No. BK20150595), the National Natural Science Foundation of China (Grants No. NSFC-U1432135, No. 11611140101, and No. 11674054), the “Odysseus” program of the Flemish Government and Flemish Research Foundation (FWO-Vl), the Flemish Research Foundation (through Projects No. G.0115.12N, No. G.0119.12N, No. G.0122.12N, and No. G.0429.15N), the Research Fund of the University of Antwerp, the RIKEN iTHES Project, the MURI Center for Dynamic Magneto-Optics via the AFOSR Award No. FA9550-14-1-0040, the IMPACT program of JST, a Grant-in-Aid for Scientific Research (A), the Japan Society for the Promotion of Science (KAKENHI), CREST, and a grant from the John Templeton Foundation. ; | Approved | Most recent IF: 3.836 | ||
Call Number | UA @ lucian @ c:irua:142429 | Serial | 4602 | ||
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Author | Pascucci, F.; Conti, S.; Neilson, D.; Tempère, J.; Perali, A. | ||||
Title | Josephson effect as a signature of electron-hole superfluidity in bilayers of van der Waals heterostructures | Type | A1 Journal article | ||
Year | 2022 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 106 | Issue | 22 | Pages | L220503-6 |
Keywords | A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) | ||||
Abstract | We investigate a Josephson junction in an electron-hole superfluid in a double-layer transition metal dichalco-genide heterostructure. The observation of a critical tunneling current is a clear signature of superfluidity. In addition, we find the BCS-BEC crossover physics in the narrow barrier region controls the critical current across the entire system. The corresponding critical velocity, which is measurable in this system, has a maximum when the excitations pass from bosonic to fermionic. Remarkably, this occurs for the density at the boundary of the BEC to BCS-BEC crossover regime determined from the condensate fraction. This provides, in a semiconductor system, an experimental way to determine the position of this boundary. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000903924400007 | Publication Date | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.7 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 3.7 | |||
Call Number | UA @ admin @ c:irua:193402 | Serial | 7316 | ||
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Author | Croitoru, M.D.; Gladilin, V.N.; Fomin, V.M.; Devreese, J.T.; Kemerink, M.; Koenraad, P.M.; Sauthoff, K.; Wolter, J.H. | ||||
Title | Electroluminescence spectra of an STM-tip-induced quantum dot | Type | A1 Journal article | ||
Year | 2003 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 68 | Issue | Pages | 195307,1-12 | |
Keywords | A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000187163000075 | Publication Date | 2003-11-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0163-1829;1095-3795; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 4 | Open Access | |
Notes | Approved | Most recent IF: 3.836; 2003 IF: NA | |||
Call Number | UA @ lucian @ c:irua:44290 | Serial | 902 | ||
Permanent link to this record |