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| Author | Saniz, R.; Baldinozzi, G.; Arts, I.; Lamoen, D.; Leinders, G.; Verwerft, M. | ||||
| Title | Charge order, frustration relief, and spin-orbit coupling in U3O8 | Type | A1 Journal article | ||
| Year | 2023 | Publication | Physical review materials | Abbreviated Journal | |
| Volume | 7 | Issue | 5 | Pages | 054410 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Research efforts on the description of the low-temperature magnetic order and electronic properties of U3O8 have been inconclusive so far. Reinterpreting neutron scattering results, we use group representation theory to show that the ground state presents collinear out-of-plane magnetic moments, with antiferromagnetic coupling both in-layer and between layers. Charge order relieves the initial geometric frustration, generating a slightly distorted honeycomb sublattice with Néel-type order. The precise knowledge of the characteristics of this magnetic ground state is then used to explain the fine features of the band gap. In this system, spin-orbit coupling (SOC) is of critical importance, as it strongly affects the electronic structure, narrowing the gap by ∼38%, compared to calculations neglecting SOC. The predicted electronic structure actually explains the salient features of recent optical absorption measurements, further demonstrating the excellent agreement between the calculated ground state properties and experiment. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001041429800007 | Publication Date | 2023-05-31 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2475-9953 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor  |
3.4 | Times cited | Open Access | OpenAccess | |
| Notes | Financial support for this research was partly provided by the Energy Transition Fund of the Belgian FPS Economy (Project SF-CORMOD Spent Fuel CORrosion MODeling).Fonds Wetenschappelijk Onderzoek; Vlaams Supercomputer Centrum; Universiteit Antwerpen; Vlaamse regering; | Approved | Most recent IF: 3.4; 2023 IF: NA | ||
| Call Number | EMAT @ emat @c:irua:197043 | Serial | 8796 | ||
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| Author | Howard, I.A.; Zutterman, F.; Deroover, G.; Lamoen, D.; van Alsenoy, C. | ||||
| Title | Approaches to calculation of exciton interaction energies for a molecular dimer | Type | A1 Journal article | ||
| Year | 2004 | Publication | Journal Of Physical Chemistry B | Abbreviated Journal | J Phys Chem B |
| Volume | 108 | Issue | Pages | 19155-19162 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000225695100015 | Publication Date | 2004-12-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1520-6106;1520-5207; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.177 | Times cited | 35 | Open Access | |
| Notes | Approved | Most recent IF: 3.177; 2004 IF: 3.834 | |||
| Call Number | UA @ lucian @ c:irua:50259 | Serial | 147 | ||
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| Author | Caglak, E.; Govers, K.; Lamoen, D.; Labeau, P.-E.; Verwerft, M. | ||||
| Title | Atomic scale analysis of defect clustering and predictions of their concentrations in UO2+x | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Nuclear Materials | Abbreviated Journal | J Nucl Mater |
| Volume | 541 | Issue | Pages | 152403 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The physical properties of uranium dioxide vary greatly with stoichiometry. Oxidation towards hyperstoichiometric UO2 – UO2+x – might be encountered at various stages of the nuclear fuel cycle if oxidative conditions are met; the impact of stoichiometry changes upon physical properties should therefore be properly assessed to ensure safe and reliable operations. These physical properties are intimately linked to the arrangement of atomic defects in the crystalline structure. The evolution of the defect concentration with environmental parameters – oxygen partial pressure and temperature – were evaluated by means of a point defect model where the reaction energies are derived from atomic-scale simulations. To this end, various configurations and net charge states of oxygen interstitial clusters in UO2 have been calculated. Various methodologies have been tested to determine the optimum cluster configurations and a rigid lattice approach turned out to be the most useful strategy to optimize defect configuration structures. Ultimately, results from the point defect model were discussed and compared to experimental measurements of stoichiometry dependence on oxygen partial pressure and temperature. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000575165800006 | Publication Date | 2020-08-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3115 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.1 | Times cited | Open Access | OpenAccess | |
| Notes | This work is dedicated to the memory of Prof. Alain Dubus, ULB, Bruxelles, Belgium. Financial support from the SCK CEN is gratefully acknowledged. | Approved | Most recent IF: 3.1; 2020 IF: 2.048 | ||
| Call Number | EMAT @ emat @c:irua:172464 | Serial | 6402 | ||
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| Author | Tirry, W.; Schryvers, D.; Jorissen, K.; Lamoen, D. | ||||
| Title | Quantitative determination of the crystal structure of Ni4Ti3 precipitates | Type | A1 Journal article | ||
| Year | 2006 | Publication | Materials science and engineering: part A: structural materials: properties, microstructure and processing | Abbreviated Journal | Mat Sci Eng A-Struct |
| Volume | 438 | Issue | Pages | 517-520 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Publisher | Place of Publication | Lausanne | Editor | ||
| Language | Wos | 000242900900112 | Publication Date | 2006-07-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0921-5093; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.094 | Times cited | 7 | Open Access | |
| Notes | Mrtn-Ct-2004-505226 | Approved | Most recent IF: 3.094; 2006 IF: 1.490 | ||
| Call Number | UA @ lucian @ c:irua:61577 | Serial | 2752 | ||
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| Author | Lamoen, D.; Persson, B.N.J. | ||||
| Title | Adsorption of potassium and oxygen on graphite: a theoretical study | Type | A1 Journal article | ||
| Year | 1998 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
| Volume | 108 | Issue | Pages | 3332-3341 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000074379600032 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.965 | Times cited | 91 | Open Access | |
| Notes | Approved | Most recent IF: 2.965; 1998 IF: 3.147 | |||
| Call Number | UA @ lucian @ c:irua:19420 | Serial | 64 | ||
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| Author | Leys, F.E.; March, N.H.; Lamoen, D. | ||||
| Title | Thermodynamic consistency and integral equations for the liquid structure | Type | A1 Journal article | ||
| Year | 2002 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
| Volume | 117 | Issue | Pages | 10726 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000179495000031 | Publication Date | 2002-12-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; | |
| Impact Factor |
2.965 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 2.965; 2002 IF: 2.998 | |||
| Call Number | UA @ lucian @ c:irua:41406 | Serial | 3634 | ||
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| Author | Verberck, B.; Popov, V.N.; Nikolaev, A.V.; Lamoen, D. | ||||
| Title | Valence electronic charge density of distorted C60-monomers in polymerized KC60 and RbC60 | Type | A1 Journal article | ||
| Year | 2004 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 121 | Issue | Pages | 321 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000222112100035 | Publication Date | 2004-06-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.965 | Times cited | 7 | Open Access | |
| Notes | Approved | Most recent IF: 2.965; 2004 IF: 3.105 | |||
| Call Number | UA @ lucian @ c:irua:47380 | Serial | 3830 | ||
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| Author | Nikolaev, A.V.; Lamoen, D.; Partoens, B. | ||||
| Title | Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions | Type | A1 Journal article | ||
| Year | 2016 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 145 | Issue | 145 | Pages | 014101 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000379584700003 | Publication Date | 2016-07-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.965 | Times cited | 11 | Open Access | |
| Notes | A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. | Approved | Most recent IF: 2.965 | ||
| Call Number | c:irua:134290 | Serial | 4099 | ||
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| Author | Lamoen, D.; Michel, K.H. | ||||
| Title | Crystal field, orientational order, and lattice contraction in solid C60 | Type | A1 Journal article | ||
| Year | 1994 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 101 | Issue | Pages | 1435-1443 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied. | ||||
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| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | A1994NW97900058 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.952 | Times cited | 39 | Open Access | |
| Notes | Approved | CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 # | |||
| Call Number | UA @ lucian @ c:irua:9361 | Serial | 554 | ||
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| Author | Nivesanond, K.; Peeters, A.; Lamoen, D.; van Alsenoy, C. | ||||
| Title | Ab initio calculation of the interaction energy in the P2 binding pocket of HIV-1 protease | Type | A1 Journal article | ||
| Year | 2005 | Publication | International Journal Of Quantum Chemistry | Abbreviated Journal | Int J Quantum Chem |
| Volume | 105 | Issue | 3 | Pages | 292-299 |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000232232300009 | Publication Date | 2005-07-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0020-7608;1097-461X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.92 | Times cited | 8 | Open Access | |
| Notes | Approved | Most recent IF: 2.92; 2005 IF: 1.192 | |||
| Call Number | UA @ lucian @ c:irua:54919 | Serial | 30 | ||
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| Author | Kruse, P.; Schowalter, M.; Lamoen, D.; Rosenauer, A.; Gerthsen, D. | ||||
| Title | Determination of the mean inner potential in III-V semiconductors, Si and Ge by density functional theory and electron holography | Type | A1 Journal article | ||
| Year | 2006 | Publication | Ultramicroscopy | Abbreviated Journal | Ultramicroscopy |
| Volume | 106 | Issue | 2 | Pages | 105-113 |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000234535900005 | Publication Date | 2005-07-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0304-3991; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.843 | Times cited | 50 | Open Access | |
| Notes | Approved | Most recent IF: 2.843; 2006 IF: 1.706 | |||
| Call Number | UA @ lucian @ c:irua:56143 | Serial | 678 | ||
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| Author | Rosenauer, A.; Schowalter, M.; Titantah, J.T.; Lamoen, D. | ||||
| Title | An emission-potential multislice approximation to simulate thermal diffuse scattering in high-resolution transmission electron microscopy | Type | A1 Journal article | ||
| Year | 2008 | Publication | Ultramicroscopy | Abbreviated Journal | Ultramicroscopy |
| Volume | 108 | Issue | 12 | Pages | 1504-1513 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Thermal diffuse scattered electrons significantly contribute to high-resolution transmission electron microscopy images. Their intensity adds to the background and is peaked at positions of atomic columns. In this paper we suggest an approximation to simulate intensity of thermal diffuse scattered electrons in plane-wave illumination transmission electron microscopy using an emission-potential multislice algorithm which is computationally less intensive than the frozen lattice approximation or the mutual intensity approach. Intensity patterns are computed for Au and InSb for different crystal orientations. These results are compared with intensities from the frozen lattice approximation based on uncorrelated vibration of atoms as well as with the frozen phonon approximation for Au. The frozen phonon method uses a detailed phonon model based on force constants we computed by a density functional theory approach. The comparison shows that our suggested emission-potential method is in close agreement with both the frozen lattice and the frozen phonon approximations. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000260808300002 | Publication Date | 2008-04-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0304-3991; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.843 | Times cited | 25 | Open Access | |
| Notes | Approved | Most recent IF: 2.843; 2008 IF: 2.629 | |||
| Call Number | UA @ lucian @ c:irua:72919 | Serial | 1033 | ||
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| Author | Müller, K.; Schowalter, M.; Jansen, J.; Tsuda, K.; Titantah, J.; Lamoen, D.; Rosenauer, A. | ||||
| Title | Refinement of the 200 structure factor for GaAs using parallel and convergent beam electron nanodiffraction data | Type | A1 Journal article | ||
| Year | 2009 | Publication | Ultramicroscopy | Abbreviated Journal | Ultramicroscopy |
| Volume | 109 | Issue | 7 | Pages | 802-814 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | We present a new method to measure structure factors from electron spot diffraction patterns recorded under almost parallel illumination in transmission electron microscopes. Bloch wave refinement routines have been developed to refine the crystal thickness, its orientation and structure factors by comparison of experimentally recorded and calculated intensities. Our method requires a modicum of computational effort, making it suitable for contemporary personal computers. Frozen lattice and Bloch wave simulations of GaAs diffraction patterns are used to derive optimised experimental conditions. Systematic errors are estimated from the application of the method to simulated diffraction patterns and rules for the recognition of physically reasonable initial refinement conditions are derived. The method is applied to the measurement of the 200 structure factor for GaAs. We found that the influence of inelastically scattered electrons is negligible. Additionally, we measured the 200 structure factor from zero loss filtered two-dimensional convergent beam electron diffraction patterns. The precision of both methods is found to be comparable and the results agree well with each other. A deviation of more than 20% from isolated atom scattering data is observed, whereas close agreement is found with structure factors obtained from density functional theory [A. Rosenauer, M. Schowalter, F. Glas, D. Lamoen, Phys. Rev. B 72 (2005), 085326-1], which account for the redistribution of electrons due to chemical bonding via modified atomic scattering amplitudes. | ||||
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| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000266787900005 | Publication Date | 2009-03-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0304-3991; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.843 | Times cited | 8 | Open Access | |
| Notes | Fwo; G.0425.05; Esteem; Ant 200611271505 | Approved | Most recent IF: 2.843; 2009 IF: 2.067 | ||
| Call Number | UA @ lucian @ c:irua:77361 | Serial | 2856 | ||
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| Author | Titantah, J.T.; Lamoen, D.; Neyts, E.; Bogaerts, A. | ||||
| Title | The effect of hydrogen on the electronic and bonding properties of amorphous carbon | Type | A1 Journal article | ||
| Year | 2006 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
| Volume | 18 | Issue | 48 | Pages | 10803-10815 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000242650600008 | Publication Date | 2006-11-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0953-8984;1361-648X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.649 | Times cited | 13 | Open Access | |
| Notes | Approved | Most recent IF: 2.649; 2006 IF: 2.038 | |||
| Call Number | UA @ lucian @ c:irua:60468 | Serial | 816 | ||
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| Author | Titantah, J.T.; Lamoen, D. | ||||
| Title | The effect of temperature on the structural, electronic and optical properties of sp3-rich amorphous carbon | Type | A1 Journal article | ||
| Year | 2008 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
| Volume | 20 | Issue | 3 | Pages | 035216,1-6 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The effect of temperature on the structural, electronic and optical properties of dense tetrahedral amorphous carbon made of similar to 80% sp(3)-bonded atoms is investigated using a combination of the classical Monte Carlo technique and density functional theory. A structural transformation accompanied by a slight decrease of the sp(3) fraction is evidenced above a temperature of about 600 degrees C. A structural analysis in combination with energy-loss near-edge structure calculations shows that beyond this temperature, the sp(2)-bonded C sites arrange themselves so as to enhance the conjugation of the p electrons. The Tauc optical band gap deduced from the calculated dielectric function shows major changes beyond this temperature in accordance with experimental results. Energy-loss near-edge structure and band gap calculations additionally reveal a massive destabilization of the of sp(3) bonding phase in favour of sp(2) bonding at a temperature of about 1300 degrees C which agrees very well with the reported value of 1100 degrees C. | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000252922900026 | Publication Date | 2007-12-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0953-8984;1361-648X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.649 | Times cited | 11 | Open Access | |
| Notes | Approved | Most recent IF: 2.649; 2008 IF: 1.900 | |||
| Call Number | UA @ lucian @ c:irua:67461 | Serial | 840 | ||
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| Author | Dixit, H.; Saniz, R.; Cottenier, S.; Lamoen, D.; Partoens, B. | ||||
| Title | Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential | Type | A1 Journal article | ||
| Year | 2012 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
| Volume | 24 | Issue | 20 | Pages | 205503-205503,9 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We present electronic band structures of transparent oxides calculated using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. We studied the basic n-type conducting binary oxides In2O3, ZnO, CdO and SnO2 along with the p-type conducting ternary oxides delafossite CuXO2 (X = Al, Ga, In) and spinel ZnX2O4 (X = Co, Rh, Ir). The results are presented for calculated band gaps and effective electron masses. We discuss the improvements in the band gap determination using TB-mBJ compared to the standard generalized gradient approximation (GGA) in density functional theory (DFT) and also compare the electronic band structure with available results from the quasiparticle GW method. It is shown that the calculated band gaps compare well with the experimental and GW results, although the electron effective mass is generally overestimated. | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000303507100009 | Publication Date | 2012-04-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0953-8984;1361-648X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.649 | Times cited | 113 | Open Access | |
| Notes | Iwt; Fwo | Approved | Most recent IF: 2.649; 2012 IF: 2.355 | ||
| Call Number | UA @ lucian @ c:irua:98222 | Serial | 1017 | ||
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| Author | Dabaghmanesh, S.; Saniz, R.; Amini, M.N.; Lamoen, D.; Partoens, B. | ||||
| Title | Perovskite transparent conducting oxides : an ab initio study | Type | A1 Journal article | ||
| Year | 2013 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
| Volume | 25 | Issue | 41 | Pages | 415503 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We present an ab initio study of the electronic structure and of the formation energies of various point defects in BaSnO3 and SrGeO3. We show that La and Y impurities substituting Ba or Sr are shallow donors with a preferred 1 + charge state. These defects have a low formation energy within all the suitable equilibrium growth conditions considered. Oxygen vacancies behave as shallow donors as well, preferring the 2 + charge state. Their formation energies, however, are higher in most growth conditions, indicating a limited contribution to conductivity. The calculated electron effective mass in BaSnO3, with a value of 0.21 me, and the very high mobility reported recently in La-doped BaSnO3 single-crystals, suggest that remarkably low scattering rates can be achieved in the latter. In the case of SrGeO3, our results point to carrier density and mobility values in the low range for typical polycrystalline TCOs, in line with experiment. | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000324920400011 | Publication Date | 2013-09-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0953-8984;1361-648X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.649 | Times cited | 17 | Open Access | |
| Notes | FWO;Hercules | Approved | Most recent IF: 2.649; 2013 IF: 2.223 | ||
| Call Number | UA @ lucian @ c:irua:110495 | Serial | 2574 | ||
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| Author | Dixit, H.; Lamoen, D.; Partoens, B. | ||||
| Title | Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions | Type | A1 Journal article | ||
| Year | 2013 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
| Volume | 25 | Issue | 3 | Pages | 035501-35505 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000313100500010 | Publication Date | 2012-12-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0953-8984;1361-648X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.649 | Times cited | 7 | Open Access | |
| Notes | Fwo | Approved | Most recent IF: 2.649; 2013 IF: 2.223 | ||
| Call Number | UA @ lucian @ c:irua:105296 | Serial | 2801 | ||
| Permanent link to this record | |||||
| Author | Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
| Title | The quasiparticle band structure of zincblende and rocksalt ZnO | Type | A1 Journal article | ||
| Year | 2010 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
| Volume | 22 | Issue | 12 | Pages | 125505,1-125505,7 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the pd hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong pd hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn20 + pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ~ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong pd hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000275496600010 | Publication Date | 2010-03-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0953-8984;1361-648X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.649 | Times cited | 53 | Open Access | |
| Notes | Iwt; Fwo; Bof-Nio | Approved | Most recent IF: 2.649; 2010 IF: 2.332 | ||
| Call Number | UA @ lucian @ c:irua:81531 | Serial | 2802 | ||
| Permanent link to this record | |||||
| Author | Dadsetani, M.; Titantah, J.T.; Lamoen, D. | ||||
| Title | Ab initio calculation of the energy-loss near-edge structure of some carbon allotropes: comparison with n-diamond | Type | A1 Journal article | ||
| Year | 2010 | Publication | Diamond and related materials | Abbreviated Journal | Diam Relat Mater |
| Volume | 19 | Issue | 1 | Pages | 73-77 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The energy-loss near-edge structure (ELNES) spectra of several carbon allotropes (non-hydrogenated and hydrogenated face-centered cubic (FCC) carbon, rhombohedral carbon, glitter, hexagonite and lonsdaleite) are calculated within the supercell-core-excited density functional theory approach. In particular an experimental ELNES spectrum of new diamond (n-diamond) [Konyashin et al., Diamond Relat. Mater. 10, (2001) 99102] is compared with the ELNES spectra of FCC carbon, rhombohedral carbon and the so-called glitter structure. Our calculations show that the ELNES spectrum considered in that publication cannot be that of FCC carbon. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000274234500013 | Publication Date | 2009-11-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0925-9635; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.561 | Times cited | 11 | Open Access | |
| Notes | Goa; Esteem 026019 | Approved | Most recent IF: 2.561; 2010 IF: 1.825 | ||
| Call Number | UA @ lucian @ c:irua:79444 | Serial | 29 | ||
| Permanent link to this record | |||||
| Author | Titantah, J.T.; Lamoen, D. | ||||
| Title | Carbon and nitrogen 1s energy levels in amorphous carbon nitride systems: XPS interpretation using first-principles | Type | A1 Journal article | ||
| Year | 2007 | Publication | Diamond And Related Materials | Abbreviated Journal | Diam Relat Mater |
| Volume | 16 | Issue | 3 | Pages | 581-588 |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000244827100028 | Publication Date | 2007-01-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0925-9635; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.561 | Times cited | 77 | Open Access | |
| Notes | Approved | Most recent IF: 2.561; 2007 IF: 1.788 | |||
| Call Number | UA @ lucian @ c:irua:63842 | Serial | 277 | ||
| Permanent link to this record | |||||
| Author | Michel, K.H.; Lamoen, D.; David, W.I.F. | ||||
| Title | Orientational order and disorder in solid C60 : theory and diffraction experiments | Type | A1 Journal article | ||
| Year | 1995 | Publication | Acta crystallographica: section A: foundations of crystallography | Abbreviated Journal | Acta Crystallogr A |
| Volume | 51 | Issue | 3 | Pages | 365-374 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Starting from a microscope model of the intermolecular potential, a unified description is presented of the Bragg scattering law in the orientationally disordered and in the ordered phase of solid C-60. The orientational structure factor is expanded in terms of symmetry-adapted surface harmonics. The expansion coefficients are calculated from theory and compared with experiment Their temperature evolution is studied in the disordered phase at the 260 K transitions and in the ordered phase. In the ordered phase, new results from high-resolution neutron powder diffraction are given. In the disordered phase, space group Fm $($) over bar$$ 3m, the reflections have A(1g) symmetry; in the ordered phase, space group Pa $$($) over bar 3, reflections of T-2g symmetry appear and in addition the A(1g) reflections are renormalized. The orientational density distribution is calculated. The effective crystal-field potential is constructed, its temperature evolution in the ordered phase is studied and related to the occurrence of an orientational glass. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Copenhagen | Editor | ||
| Language | Wos | A1995RB59400018 | Publication Date | 2002-07-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0108-7673; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.307 | Times cited | 14 | Open Access | |
| Notes | Approved | CHEMISTRY, MULTIDISCIPLINARY 65/163 Q2 # CRYSTALLOGRAPHY 10/26 Q2 # | |||
| Call Number | UA @ lucian @ c:irua:12189 | Serial | 2518 | ||
| Permanent link to this record | |||||
| Author | Soldatov, A.V.; Lamoen, D.; Konstantinović, M.J.; van den Berghe, S.; Scheinost, A.C.; Verwerft, M. | ||||
| Title | Local structure and oxidation state of uranium in some ternary oxides: X-ray absorption analysis | Type | A1 Journal article | ||
| Year | 2007 | Publication | Journal Of Solid State Chemistry | Abbreviated Journal | J Solid State Chem |
| Volume | 180 | Issue | 1 | Pages | 54-61 |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000243951900008 | Publication Date | 2006-09-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-4596; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.299 | Times cited | 60 | Open Access | |
| Notes | Approved | Most recent IF: 2.299; 2007 IF: 2.149 | |||
| Call Number | UA @ lucian @ c:irua:61579 | Serial | 1831 | ||
| Permanent link to this record | |||||
| Author | Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
| Title | Ab initio study of shallow acceptors in bixbyite V2O3 | Type | A1 Journal article | ||
| Year | 2015 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume | 117 | Issue | 117 | Pages | 015703 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We present the results of our study on p-type dopability of bixbyite V2O3 using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) within the density functional theory (DFT) formalism. We study vanadium and oxygen vacancies as intrinsic defects and substitutional Mg, Sc, and Y as extrinsic defects. We find that Mg substituting V acts as a shallow acceptor, and that oxygen vacancies are electrically neutral. Hence, we predict Mg-doped V2O3 to be a p-type conductor. Our results also show that vanadium vacancies are relatively shallow, with a binding energy of 0.14 eV, so that they might also lead to p-type conductivity. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000347958600067 | Publication Date | 2015-01-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979;1089-7550; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.068 | Times cited | 3 | Open Access | |
| Notes | FWO G015013; Hercules | Approved | Most recent IF: 2.068; 2015 IF: 2.183 | ||
| Call Number | c:irua:122728 | Serial | 35 | ||
| Permanent link to this record | |||||
| Author | Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. | ||||
| Title | Bond length variation in Ga1-xInxAs crystals from the Tersoff potential | Type | A1 Journal article | ||
| Year | 2007 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume | 101 | Issue | 12 | Pages | 123508,1-4 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000247625700034 | Publication Date | 2007-06-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.068 | Times cited | 19 | Open Access | |
| Notes | Approved | Most recent IF: 2.068; 2007 IF: 2.171 | |||
| Call Number | UA @ lucian @ c:irua:67460 | Serial | 247 | ||
| Permanent link to this record | |||||
| Author | Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
| Title | First-principles study of carbon impurities in CuInSe2 and CuGaSe2, present in non-vacuum synthesis methods | Type | A1 Journal article | ||
| Year | 2015 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume | 117 | Issue | 117 | Pages | 015104 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | A first-principles study of the structural and electronic properties of carbon impurities in CuInSe2 and CuGaSe2 is presented. Carbon is present in organic molecules in the precursor solutions used in non-vacuum growth methods for CuInSe2 and CuGaSe2 based photovoltaic cells. These growth methods make more efficient use of material, time, and energy than traditional vacuum methods. The formation energies of several carbon impurities are calculated using the hybrid HSE06 functional. C Cu acts as a shallow donor, CIn and interstitial C yield deep donor levels in CuInSe2, while in CuGaSe2 CGa and interstitial C act as deep amphoteric defects. So, these defects reduce the majority carrier (hole) concentration in p-type CuInSe2 and CuGaSe2 by compensating the acceptor levels. The deep defects are likely to act as recombination centers for the photogenerated charge carriers and are thus detrimental for the performance of the photovoltaic cells. On the other hand, the formation energies of the carbon impurities are high, even under C-rich growth conditions. Thus, few C impurities will form in CuInSe2 and CuGaSe2 in thermodynamic equilibrium. However, the deposition of the precursor solution in non-vacuum growth methods presents conditions far from thermodynamic equilibrium. In this case, our calculations show that C impurities formed in non-equilibrium tend to segregate from CuInSe2 and CuGaSe2 by approaching thermodynamic equilibrium, e.g., via thorough annealing. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000347958600055 | Publication Date | 2015-01-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979;1089-7550; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.068 | Times cited | 6 | Open Access | |
| Notes | FWO G015013; Hercules | Approved | Most recent IF: 2.068; 2015 IF: 2.183 | ||
| Call Number | c:irua:122064 | Serial | 1215 | ||
| Permanent link to this record | |||||
| Author | Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
| Title | Hydrogen impurities and native defects in CdO | Type | A1 Journal article | ||
| Year | 2011 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume | 110 | Issue | 6 | Pages | 063521,1-063521,7 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We have used first-principles calculations based on density functional theory to study point defects in CdO within the local density approximation and beyond (LDA+U). Hydrogen interstitials and oxygen vacancies are found to act as shallow donors and can be interpreted as the cause of conductivity in CdO. Hydrogen can also occupy an oxygen vacancy in its substitutional form and also acts as a shallow donor. Similar to what was found for ZnO and MgO, hydrogen creates a multicenter bond with its six oxygen neighbors in CdO. The charge neutrality level for native defects and hydrogen impurities has been calculated. It is shown that in the case of native defects, it is not uniquely defined. Indeed, this level depends highly on the chemical potentials of the species and one can obtain different values for different end states in the experiment. Therefore, a comparison with experiment can only be made if the chemical potentials of the species in the experiment are well defined. However, for the hydrogen interstitial defect, since this level is independent of the chemical potential of hydrogen, one can obtain a unique value for the charge neutrality level. We find that the Fermi level stabilizes at 0.43 eV above the conduction band minimum in the case of the hydrogen interstitial defect, which is in good agreement with the experimentally reported value of 0.4 eV. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000295619300041 | Publication Date | 2011-09-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.068 | Times cited | 13 | Open Access | |
| Notes | ; The authors gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project, the FWO-Vlaanderen through Project G.0191.08 and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC. ; | Approved | Most recent IF: 2.068; 2011 IF: 2.168 | ||
| Call Number | UA @ lucian @ c:irua:93613 | Serial | 1533 | ||
| Permanent link to this record | |||||
| Author | Zhang, M.-L.; March, N.H.; Peeters, A.; van Alsenoy, C.; Howard, I.; Lamoen, D.; Leys, F. | ||||
| Title | Loss rate of a plasticizer in a nylon matrix calculated using macroscopic reaction-diffusion kinetics | Type | A1 Journal article | ||
| Year | 2003 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
| Volume | 93 | Issue | Pages | 1525-1532 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000180630200031 | Publication Date | 2003-02-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; | ISBN | Additional Links | UA library record; WoS full record; | |
| Impact Factor |
2.068 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 2.068; 2003 IF: 2.171 | |||
| Call Number | UA @ lucian @ c:irua:41405 | Serial | 1844 | ||
| Permanent link to this record | |||||
| Author | Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. | ||||
| Title | Modified atomic scattering amplitudes and size effects on the 002 and 220 electron structure factors of multiple Ga1-xInxAs/GaAs quantum wells | Type | A1 Journal article | ||
| Year | 2009 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume | 105 | Issue | 8 | Pages | 084310,1-084310,8 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The modified atomic scattering amplitudes (MASAs) of mixed Ga<sub>1-x</sub>In<sub>x</sub>As, GaAs<sub>1-x</sub>N<sub>x</sub>, and InAs<sub>1-x</sub>N<sub>x</sub> are calculated using the density functional theory approach and the results are compared with those of the binary counterparts. The MASAs of N, Ga, As, and In for various scattering vectors in various chemical environments and in the zinc-blende structure are compared with the frequently used Doyle and Turner values. Deviation from the Doyle and Turner results is found for small scattering vectors (s<0.3 Å<sup>-1</sup>) and for these scattering vectors the MASAs are found to be sensitive to the orientation of the scattering vector and on the chemical environment. The chemical environment sensitive MASAs are used within zero pressure classical Metropolis Monte Carlo, finite temperature calculations to investigate the effect of well size on the electron 002 and 220 structure factors (SFs). The implications of the use of the 002 (200) spot for the quantification of nanostructured Ga<sub>1-x</sub>In<sub>x</sub>As systems are examined while the 220 SF across the well is evaluated and is found to be very sensitive to the in-plane static displacements. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000268064700149 | Publication Date | 2009-04-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor |
2.068 | Times cited | Open Access | ||
| Notes | Fwo G.0425.05; Esteem 026019 | Approved | Most recent IF: 2.068; 2009 IF: 2.072 | ||
| Call Number | UA @ lucian @ c:irua:78282 | Serial | 2160 | ||
| Permanent link to this record | |||||
| Author | Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
| Title | First-principles study of the optoelectronic properties and photovoltaic absorber layer efficiency of Cu-based chalcogenides | Type | A1 Journal article | ||
| Year | 2016 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume | 120 | Issue | 120 | Pages | 085707 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | Cu-based chalcogenides are promising materials for thin-film solar cells with more than 20% measured cell efficiency. Using first-principles calculations based on density functional theory, the optoelectronic properties of a group of Cu-based chalcogenides Cu2-II-IV-VI4 is studied. They are then screened with the aim of identifying potential absorber materials for photovoltaic applications. The spectroscopic limited maximum efficiency (SLME) introduced by Yu and Zunger [Phys. Rev. Lett. 108, 068701 (2012)] is used as a metric for the screening. After constructing the currentvoltage curve, the SLME is calculated from the maximum power output. The role of the nature of the band gap, direct or indirect, and also of the absorptivity of the studied materials on the maximum theoretical power conversion efficiency is studied. Our results show that Cu2II-GeSe4 with II¼ Cd and Hg, and Cu2-II-SnS4 with II ¼ Cd, Hg, and Zn have a higher theoretical efficiency compared with the materials currently used as absorber layer. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000383913400074 | Publication Date | 2016-08-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
2.068 | Times cited | 29 | Open Access | |
| Notes | We acknowledge the financial support from the FWO-Vlaanderen through project G.0150.13N and a GOA fund from the University of Antwerp. 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), bothfunded by the FWO-Vlaanderen and the Flemish Government–department EWI. | Approved | Most recent IF: 2.068 | ||
| Call Number | c:irua:135089 | Serial | 4113 | ||
| Permanent link to this record | |||||