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Author | Choudhary, K.; Bercx, M.; Jiang, J.; Pachter, R.; Lamoen, D.; Tavazza, F. | ||||
Title | Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods | Type | A1 Journal article | ||
Year | 2019 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
Volume | 31 | Issue | 15 | Pages | 5900-5908 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Solar energy plays an important role in solving serious environmental problems and meeting the high energy demand. However, the lack of suitable materials hinders further progress of this technology. Here, we present the largest inorganic solar cell material search till date using density functional theory (DFT) and machine-learning approaches. We calculated the spectroscopic limited maximum efficiency (SLME) using the Tran−Blaha-modified Becke−Johnson potential for 5097 nonmetallic materials and identified 1997 candidates with an SLME higher than 10%, including 934 candidates with a suitable convex-hull stability and an effective carrier mass. Screening for two-dimensional-layered cases, we found 58 potential materials and performed G0W0 calculations on a subset to estimate the prediction uncertainty. As the above DFT methods are still computationally expensive, we developed a high accuracy machine-learning model to prescreen efficient materials and applied it to over a million materials. Our results provide a general framework and universal strategy for the design of high-efficiency solar cell materials. The data and tools are publicly distributed at: https://www.ctcms.nist.gov/~knc6/JVASP.html, https://www. ctcms.nist.gov/jarvisml/, https://jarvis.nist.gov/, and https://github.com/usnistgov/jarvis. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000480826900060 | Publication Date | 2019-08-13 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.466 | Times cited | 6 | Open Access | |
Notes | ; ; | Approved | Most recent IF: 9.466 | ||
Call Number | EMAT @ emat @c:irua:161814 | Serial | 5291 | ||
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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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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 | 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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Language | Wos | 000303115400004 | Publication Date | 2012-04-23 | |
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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 | Bercx, M.; Slap, L.; Partoens, B.; Lamoen, D. | ||||
Title | First-Principles Investigation of the Stability of the Oxygen Framework of Li-Rich Battery Cathodes | Type | A1 Journal article | ||
Year | 2019 | Publication | MRS advances | Abbreviated Journal | MRS Adv. |
Volume | 4 | Issue | 14 | Pages | 813-820 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Lithium-rich layered oxides such as Li<sub>2</sub>MnO<sub>3</sub>have shown great potential as cathodes in Li-ion batteries, mainly because of their large capacities. However, these materials still suffer from structural degradation as the battery is cycled, reducing the average voltage and capacity of the cell. The voltage fade is believed to be related to the migration of transition metals into the lithium layer, linked to the formation of O-O dimers with a short bond length, which in turn is driven by the presence of oxygen holes due to the participation of oxygen in the redox process. We investigate the formation of O-O dimers for partially charged O1-Li<sub>2</sub>MnO<sub>3</sub>using a first-principles density functional theory approach by calculating the reaction energy and kinetic barriers for dimer formation. Next, we perform similar calculations for partially charged O1-Li<sub>2</sub>IrO<sub>3</sub>, a Li-rich material for which the voltage fade was not observed during cycling. When we compare the stability of the oxygen framework, we conclude that the formation of O-O dimers is both thermodynamically and kinetically viable for O1-Li<sub>0.5</sub>MnO<sub>3</sub>. For O1-Li<sub>0.5</sub>IrO<sub>3</sub>, we observe that the oxygen lattice is much more stable, either returning to its original state when perturbed, or resulting in a structure with an O-O dimer that is much higher in energy. This can be explained by the mixed redox process for Li<sub>2</sub>IrO<sub>3</sub>, which is also shown from the calculated magnetic moments. The lack of O-O dimer formation in O1-Li<sub>0.5</sub>IrO<sub>3</sub>provides valuable insight as to why Li<sub>2</sub>IrO<sub>3</sub>does not demonstrate a voltage fade as the battery is cycled, which can be used to design Li-rich battery cathodes with an improved cycling performance. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000466846700004 | Publication Date | 2019-02-21 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2059-8521 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | 3 | Open Access | Not_Open_Access: Available from 22.02.2020 | |
Notes | We acknowledge the financial support of FWO-Vlaanderen through project G040116N. 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 FWO-Vlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: NA | ||
Call Number | EMAT @ emat @UA @ admin @ c:irua:160121 | Serial | 5179 | ||
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Author | Leinders, G.; Baldinozzi, G.; Ritter, C.; Saniz, R.; Arts, I.; Lamoen, D.; Verwerft, M. | ||||
Title | Charge Localization and Magnetic Correlations in the Refined Structure of U3O7 | Type | A1 Journal article | ||
Year | 2021 | Publication | Inorganic Chemistry | Abbreviated Journal | Inorg Chem |
Volume | 60 | Issue | 14 | Pages | 10550-10564 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Atomic arrangements in the mixed-valence oxide U3O7 are refined from high-resolution neutron scattering data. The crystallographic model describes a long-range structural order in a U60O140 primitive cell (space group P42/n) containing distorted cuboctahedral oxygen clusters. By combining experimental data and electronic structure calculations accounting for spin–orbit interactions, we provide robust evidence of an interplay between charge localization and the magnetic moments carried by the uranium atoms. The calculations predict U3O7 to be a semiconducting solid with a band gap of close to 0.32 eV, and a more pronounced charge-transfer insulator behavior as compared to the well-known Mott insulator UO2. Most uranium ions (56 out of 60) occur in 9-fold and 10-fold coordinated environments, surrounding the oxygen clusters, and have a tetravalent (24 out of 60) or pentavalent (32 out of 60) state. The remaining uranium ions (4 out of 60) are not contiguous to the oxygen cuboctahedra and have a very compact, 8-fold coordinated environment with two short (2 × 1.93(3) Å) “oxo-type” bonds. The higher Hirshfeld charge and the diamagnetic character point to a hexavalent state for these four uranium ions. Hence, the valence state distribution corresponds to 24/60 × U(IV) + 32/60 U(V) + 4/60 U(VI). The tetravalent and pentavalent uranium ions are predicted to carry noncollinear magnetic moments (with amplitudes of 1.6 and 0.8 μB, respectively), resulting in canted ferromagnetic order in characteristic layers within the overall fluorite-related structure. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000675430900049 | Publication Date | 2021-07-19 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0020-1669 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.857 | 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). This work was performed in part using HPC resources from GENCI-IDRIS (Grants 2020-101450 and 2020-101601), and in part by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. GL thanks E. Suard and C. Schreinemachers for assistance during the neutron scattering experiments at the ILL. GB acknowledges V. Petříček for suggestions on using JANA2006. | Approved | Most recent IF: 4.857 | ||
Call Number | EMAT @ emat @c:irua:179907 | Serial | 6801 | ||
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Author | da Pieve, F.; Di Matteo, S.; Rangel, T.; Giantomassi, M.; Lamoen, D.; Rignanese, G.-M.; Gonze, X. | ||||
Title | Origin of magnetism and quasiparticles properties in Cr-doped TiO2 | Type | A1 Journal article | ||
Year | 2013 | Publication | Physical review letters | Abbreviated Journal | Phys Rev Lett |
Volume | 110 | Issue | 13 | Pages | 136402-136405 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Combining the local spin density approximation (LSDA)+U and an analysis of superexchange interactions beyond density functional theory, we describe the magnetic ground state of Cr-doped TiO2, an intensively studied and debated dilute magnetic oxide. In parallel, we correct our LSDA+U (+ superexchange) ground state through GW corrections (GW@LSDA+U) that reproduce the position of the impurity states and the band gaps in satisfying agreement with experiments. Because of the different topological coordinations of Cr-Cr bonds in the ground states of rutile and anatase, superexchange interactions induce either ferromagnetic or antiferromagnetic couplings of Cr ions. In Cr-doped anatase, this interaction leads to a new mechanism which stabilizes a (nonrobust) ferromagnetic ground state, in keeping with experimental evidence, without the need to invoke F-center exchange. The interplay between structural defects and vacancies in contributing to the superexchange is also unveiled. | ||||
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Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000316683500014 | Publication Date | 2013-03-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0031-9007;1079-7114; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 8.462 | Times cited | 15 | Open Access | |
Notes | Goa; Iwt | Approved | Most recent IF: 8.462; 2013 IF: 7.728 | ||
Call Number | UA @ lucian @ c:irua:107281 | Serial | 2524 | ||
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Author | Paulus, A.; Hendrickx, M.; Mayda, S.; Batuk, M.; Reekmans, G.; von Holst, M.; Elen, K.; Abakumov, A.M.; Adriaensens, P.; Lamoen, D.; Partoens, B.; Hadermann, J.; Van Bael, M.K.; Hardy, A. | ||||
Title | Understanding the Activation of Anionic Redox Chemistry in Ti4+-Substituted Li2MnO3as a Cathode Material for Li-Ion Batteries | Type | A1 Journal article | ||
Year | 2023 | Publication | ACS applied energy materials | Abbreviated Journal | ACS Appl. Energy Mater. |
Volume | 6 | Issue | 13 | Pages | 6956-6971 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Layered Li-rich oxides, demonstrating both cationic and anionic redox chemistry being used as positive electrodes for Li-ion batteries,have raised interest due to their high specific discharge capacities exceeding 250 mAh/g. However, irreversible structural transformations triggered by anionic redox chemistry result in pronounced voltagefade (i.e., lowering the specific energy by a gradual decay of discharge potential) upon extended galvanostatic cycling. Activating or suppressing oxygen anionic redox through structural stabilization induced by redox-inactivecation substitution is a well-known strategy. However, less emphasishas been put on the correlation between substitution degree and theactivation/suppression of the anionic redox. In this work, Ti4+-substituted Li2MnO3 was synthesizedvia a facile solution-gel method. Ti4+ is selected as adopant as it contains no partially filled d-orbitals. Our study revealedthat the layered “honeycomb-ordered” C2/m structure is preserved when increasing the Ticontent to x = 0.2 in the Li2Mn1-x Ti (x) O-3 solidsolution, as shown by electron diffraction and aberration-correctedscanning transmission electron microscopy. Galvanostatic cycling hintsat a delayed oxygen release, due to an improved reversibility of theanionic redox, during the first 10 charge-discharge cyclesfor the x = 0.2 composition compared to the parentmaterial (x = 0), followed by pronounced oxygen redoxactivity afterward. The latter originates from a low activation energybarrier toward O-O dimer formation and Mn migration in Li2Mn0.8Ti0.2O3, as deducedfrom first-principles molecular dynamics (MD) simulations for the“charged” state. Upon lowering the Ti substitution to x = 0.05, the structural stability was drastically improvedbased on our MD analysis, stressing the importance of carefully optimizingthe substitution degree to achieve the best electrochemical performance. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001018266700001 | Publication Date | 2023-07-10 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 2574-0962 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.4 | Times cited | Open Access | Not_Open_Access: Available from 24.12.2023 | |
Notes | Universiteit Hasselt, AUHL/15/2 – GOH3816N ; Russian Science Foundation, 20-43-01012 ; Fonds Wetenschappelijk Onderzoek, AUHL/15/2 – GOH3816N G040116N ; 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 FWO Vlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: 6.4; 2023 IF: NA | ||
Call Number | EMAT @ emat @c:irua:198160 | Serial | 8809 | ||
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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 | ||
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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) | ||||
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Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000247625700034 | Publication Date | 2007-06-20 | |
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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 | ||
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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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Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000260808300002 | Publication Date | 2008-04-21 | |
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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 | Titantah, J.T.; Lamoen, D. | ||||
Title | First-principles characterization of amorphous carbon nitride systems: structural and electronic properties | Type | A1 Journal article | ||
Year | 2006 | Publication | Physica status solidi: A: applied research | Abbreviated Journal | Phys Status Solidi A |
Volume | 203 | Issue | 12 | Pages | 3191-3197 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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Publisher | Place of Publication | Berlin | Editor | ||
Language | Wos | 000240967400032 | Publication Date | 2006-09-11 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 1862-6300;1862-6319; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.775 | Times cited | 3 | Open Access | |
Notes | Approved | Most recent IF: 1.775; 2006 IF: NA | |||
Call Number | UA @ lucian @ c:irua:61003 | Serial | 1205 | ||
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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. | ||||
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Publisher | Place of Publication | London | Editor | ||
Language | Wos | 000275496600010 | Publication Date | 2010-03-13 | |
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ISSN | 0953-8984;1361-648X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.649 | Times cited | 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 | ||
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Author | Claes, J.; Partoens, B.; Lamoen, D. | ||||
Title | Decoupled DFT-1/2 method for defect excitation energies | Type | A1 Journal Article | ||
Year | 2023 | Publication | Physical Review B | Abbreviated Journal | Phys. Rev. B |
Volume | 108 | Issue | 12 | Pages | 125306 |
Keywords | A1 Journal Article; Condensed Matter Theory (CMT) ; | ||||
Abstract | The DFT-1/2 method is a band-gap correction with GW precision at a density functional theory (DFT) computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this method fails when the atomic character of the occupied and unoccupied defect levels is similar as we illustrate by two examples, the tetrahedral hydrogen interstitial and the negatively charged vacancy in diamond. We solve this problem by decoupling the effect of the occupied and unoccupied defect levels and call this the decoupled DFT-1/2 method for defects. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001089302800003 | Publication Date | 2023-09-25 | |
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ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.7 | Times cited | Open Access | Not_Open_Access | |
Notes | This work was supported by the FWO (Research Foundation-Flanders), Project No. G0D1721N. This work was performed in part using HPC resources from the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government department EWI (Economie, Wetenschap & Innovatie). | Approved | Most recent IF: 3.7; 2023 IF: 3.836 | ||
Call Number | CMT @ cmt @c:irua:201287 | Serial | 8976 | ||
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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. | ||||
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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 | ||
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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. | ||||
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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 | ||
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Author | Turner, S.; Shenderova, O.; da Pieve, F.; Lu, Y.-G.; Yücelen, E.; Verbeeck, J.; Lamoen, D.; Van Tendeloo, G. | ||||
Title | Aberration-corrected microscopy and spectroscopy analysis of pristine, nitrogen containing detonation nanodiamond | Type | A1 Journal article | ||
Year | 2013 | Publication | Physica status solidi : A : applications and materials science | Abbreviated Journal | Phys Status Solidi A |
Volume | 210 | Issue | 10 | Pages | 1976-1984 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Aberration-corrected transmission electron microscopy, electron energy-loss spectroscopy, and density functional theory (DFT) calculations are used to solve several key questions about the surface structure, the particle morphology, and the distribution and nature of nitrogen impurities in detonation nanodiamond (DND) cleaned by a recently developed ozone treatment. All microscopy and spectroscopy measurements are performed at a lowered acceleration voltage (80/120kV), allowing prolonged and detailed experiments to be carried out while minimizing the risk of knock-on damage or surface graphitization of the nanodiamond. High-resolution TEM (HRTEM) demonstrates the stability of even the smallest nanodiamonds under electron illumination at low voltage and is used to image the surface structure of pristine DND. High resolution electron energy-loss spectroscopy (EELS) measurements on the fine structure of the carbon K-edge of nanodiamond demonstrate that the typical * pre-peak in fact consists of three sub-peaks that arise from the presence of, amongst others, minimal fullerene-like reconstructions at the nanoparticle surfaces and deviations from perfect sp(3) coordination at defects in the nanodiamonds. Spatially resolved EELS experiments evidence the presence of nitrogen within the core of DND particles. The nitrogen is present throughout the whole diamond core, and can be enriched at defect regions. By comparing the fine structure of the experimental nitrogen K-edge with calculated energy-loss near-edge structure (ELNES) spectra from DFT, the embedded nitrogen is most likely related to small amounts of single substitutional and/or A-center nitrogen, combined with larger nitrogen clusters. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000329299700025 | Publication Date | 2013-10-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1862-6300; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.775 | Times cited | 37 | Open Access | |
Notes | 262348 ESMI; 246791 COUNTATOMS; FWO; Hercules; GOA XANES meets ELNES | Approved | Most recent IF: 1.775; 2013 IF: 1.525 | ||
Call Number | UA @ lucian @ c:irua:110821UA @ admin @ c:irua:110821 | Serial | 41 | ||
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Author | Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. | ||||
Title | Density-functional theory calculations of the electron energy-loss near-edge structure of Li-intercalated graphite | Type | A1 Journal article | ||
Year | 2009 | Publication | Carbon | Abbreviated Journal | Carbon |
Volume | 47 | Issue | 10 | Pages | 2501-2510 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | We have studied the structural and electronic properties of lithium-intercalated graphite (LIG) for various Li content. Atomic relaxation shows that Li above the center of the carbon hexagon in a AAAA stacked graphite is the only stable Li configuration in stage 1 intercalated graphite. Lithium and Carbon 1s energy-loss near-edge structure (ELNES) calculations are performed on the Li-intercalated graphite using the core-excited density-functional theory formulation. Several features of the Li 1s ELNES are correlated with reported experimental features. The ELNES spectra of Li is found to be electron beam orientation sensitive and this property is used to assign the origin of the various Li 1s ELNES features. Information about core-hole screening by the valence electrons and charge transfer in the LIG systems is obtained from the C 1s ELNES and valence charge density difference calculations, respectively. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Oxford | Editor | ||
Language | Wos | 000268429000025 | Publication Date | 2009-05-11 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0008-6223; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.337 | Times cited | 12 | Open Access | |
Notes | Fwo G.0425.05; Esteem 026019 | Approved | Most recent IF: 6.337; 2009 IF: 4.504 | ||
Call Number | UA @ lucian @ c:irua:77973 | Serial | 638 | ||
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Author | Schouteden, K.; Govaerts, K.; Debehets, J.; Thupakula, U.; Chen, T.; Li, Z.; Netsou, A.; Song, F.; Lamoen, D.; Van Haesendonck, C.; Partoens, B.; Park, K. | ||||
Title | Annealing-Induced Bi Bilayer on Bi2Te3 Investigated via Quasi-Particle-Interference Mapping | Type | A1 Journal article | ||
Year | 2016 | Publication | ACS nano | Abbreviated Journal | Acs Nano |
Volume | 10 | Issue | 10 | Pages | 8778-8787 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Topological insulators (TIs) are renowned for their exotic topological surface states (TSSs) that reside in the top atomic layers, and hence, detailed knowledge of the surface top atomic layers is of utmost importance. Here we present the remarkable morphology changes of Bi2Te3 surfaces, which have been freshly cleaved in air, upon subsequent systematic annealing in ultrahigh vacuum and the resulting effects on the local and area-averaging electronic properties of the surface states, which are investigated by combining scanning tunneling microscopy (STM), scanning tunneling spectroscopy (STS), and Auger electron spectroscopy (AES) experiments with density functional theory (DFT) calculations. Our findings demonstrate that the annealing induces the formation of a Bi bilayer atop the Bi2Te3 surface. The adlayer results in n-type doping, and the atomic defects act as scattering centers of the TSS electrons. We also investigated the annealing-induced Bi bilayer surface on Bi2Te3 via voltage-dependent quasi-particle-interference (QPI) mapping of the surface local density of states and via comparison with the calculated constant-energy contours and QPI patterns. We observed closed hexagonal patterns in the Fourier transform of real-space QPI maps with secondary outer spikes. DFT calculations attribute these complex QPI patterns to the appearance of a “second” cone due to the surface charge transfer between the Bi bilayer and the Bi2Te3. Annealing in ultrahigh vacuum offers a facile route for tuning of the topological properties and may yield similar results for other topological materials. | ||||
Address | Department of Physics, Virginia Tech , Blacksburg, Virginia 24061, United States | ||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | English | Wos | 000384399300073 | Publication Date | 2016-09-02 |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1936-0851 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 13.942 | Times cited | 15 | Open Access | |
Notes | The research in Leuven and Antwerp was supported by the Research FoundationFlanders (FWO, Belgium). The research in Leuven received additional support from the Flemish Concerted Research Action Program (BOF KULeuven, Project GOA/14/007) and the KULeuven Project GOA “Fundamental Challenges in Semiconductor Research”. Z.L. acknowledges the support from the China Scholarship Council (2011624021) and from KU Leuven Internal Funds (PDM). K.S. and J.D. acknowledge additional support from the FWO. T.C. and F.S. acknowledge the financial support of the National Key Projects for Basic Research of China (Grants 2013CB922103 and 2011CB922103), the National NaturalScience Foundation of China (Grant s 91421109, 11134005,11522432, and 11274003), the Natural Science Foundation ofJiangsu Province (Grant BK20130054), and the FundamentalResearch Funds for the Central Universities. K.P. wassupported by the U.S. National Science Foundation (DMR-1206354) and San Diego Supercomputer Center (SDSC)Comet and Gordon (DMR060009N). | Approved | Most recent IF: 13.942 | ||
Call Number | EMAT @ emat @ c:irua:136269 | Serial | 4294 | ||
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Author | Soldatov, A.; Yalovega, G.; Smolentsev, G.; Kravtsova, A.; Lamoen, D.; Balasubramanian, C.; Marcelli, A.; Cinque, G.; Bellucci, S. | ||||
Title | ALN nanoparticles XANES analysis: local atomic and electronic structure | Type | A1 Journal article | ||
Year | 2007 | Publication | Nuclear Instruments & Methods In Physics Research Section A-Accelerators Spectrometers Detectors And Associated Equipment | Abbreviated Journal | Nucl Instrum Meth A |
Volume | 575 | Issue | 1/2 | Pages | 85-87 |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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Address | |||||
Corporate Author | Thesis | ||||
Publisher | Elsevier | Place of Publication | Amsterdam | Editor | |
Language | Wos | 000247146600021 | Publication Date | 2007-01-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0168-9002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.362 | Times cited | 3 | Open Access | |
Notes | Approved | Most recent IF: 1.362; 2007 IF: 1.114 | |||
Call Number | UA @ lucian @ c:irua:64755 | Serial | 89 | ||
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Author | Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. | ||||
Title | Ab initio based atomic scattering amplitudes and {002} electron structure factors of InxGa1-xAs/GaAs quantum wells | Type | A1 Journal article | ||
Year | 2010 | Publication | Journal of physics : conference series | Abbreviated Journal | |
Volume | 209 | Issue | 1 | Pages | 012040,1-012040,6 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The atomic scattering amplitudes of the various atoms of the systems Ga1−xInxAs, GaAs1−xNx and InAs1−xNx are calculated using the density functional theory (DFT) approach. The scattering amplitudes of N, Ga, As and In in the model systems are compared with the frequently used Doyle and Turner values. Deviation from the latter values is found for small scattering vectors (s<0.3Å−1) and for these scattering vectors dependence on the orientation of the scattering vector and the chemical environment is reported. We suggest a parametrization of these modified scattering amplitudes (MASAs) for small scattering vectors (s<1.0Å−1). The MASAs are exploited within zero pressure classical Metropolis Monte Carlo (MC), finite temperature calculations to investigate the effect of quantum well size on the electron {002} structure factor (SF) of Ga1−xInxAs quantum wells. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Bristol | Editor | ||
Language | Wos | 000283739100040 | Publication Date | 2010-02-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1742-6596; | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:85760 | Serial | 28 | ||
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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. | ||||
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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 | ||
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Author | Schowalter, M.; Rosenauer, A.; Titantah, J.T.; Lamoen, D. | ||||
Title | Computation and parametrization of the temperature dependence of Debye-Waller factors for group IV, III-V and II-VI semiconductors | Type | A1 Journal article | ||
Year | 2009 | Publication | Acta crystallographica: section A: foundations of crystallography | Abbreviated Journal | Acta Crystallogr A |
Volume | 65 | Issue | 1 | Pages | 5-17 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | We calculated the temperature dependence of the Debye-Waller factors for a variety of group IV, III-V and II-VI semiconductors from 0.1 to 1000 K. The approach used to fit the temperature dependence is described and resulting fit parameters are tabulated for each material. The Debye-Waller factors are deduced from generalized phonon densities of states which were derived from first principles using the WIEN2k and the ABINIT codes. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Copenhagen | Editor | ||
Language | Wos | 000261799500002 | Publication Date | 2008-11-05 | |
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 | 5.725 | Times cited | 51 | Open Access | |
Notes | Fwo G.0425.05; Esteem 026019 | Approved | Most recent IF: 5.725; 2009 IF: 49.926 | ||
Call Number | UA @ lucian @ c:irua:72918 | Serial | 453 | ||
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Author | Nivesanond, K.; Peeters, A.; Lamoen, D.; van Alsenoy, C. | ||||
Title | Conformational analysis of TMC114, a novel HIV-1 protease inhibitor | Type | A1 Journal article | ||
Year | 2008 | Publication | Journal of Chemical Information and Modeling | Abbreviated Journal | J Chem Inf Model |
Volume | 48 | Issue | 1 | Pages | 99-108 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000252713700009 | Publication Date | 2008-01-04 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1549-9596;1549-960X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.76 | Times cited | 13 | Open Access | |
Notes | Approved | Most recent IF: 3.76; 2008 IF: 3.643 | |||
Call Number | UA @ lucian @ c:irua:67463 | Serial | 491 | ||
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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 | ||
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Author | Müller, K.; Schowalter, M.; Rosenauer, A.; Jansen, J.; Tsuda, K.; Titantah, J.T.; Lamoen, D. | ||||
Title | Refinement of chemically sensitive structure factors using parallel and convergent beam electron nanodiffraction | Type | A1 Journal article | ||
Year | 2010 | Publication | Journal of physics : conference series | Abbreviated Journal | |
Volume | 209 | Issue | 1 | Pages | 012025-012025,4 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | We introduce a new method to measure structure factors from parallel beam electron diffraction (PBED) patterns. Bloch wave refinement routines were developed which can minimise the difference between simulated and experimental Bragg intensities via variation of structure factors, Debye parameters, specimen thickness and -orientation. Due to plane wave illumination, the PBED refinement is highly efficient not only in computational respect, but also concerning the experimental effort since energy filtering is shown to have no significant effect on the refinement results. The PBED method was applied to simulated GaAs diffraction patterns to derive systematic errors and rules for the identification of plausible refinement results. The evaluation of experimental GaAs PBED patterns yields a 200 X-ray structure factor of -6.33±0.14. Additionally, we obtained -6.35±0.13 from two-dimensional convergent beam electron diffraction refinements. Both results confirm density functional theory calculations published by Rosenauer et al. and indicate the inaccuracy of isolated atom scattering data, which is crucial e.g. for the composition evaluation by lattice fringe analysis. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Bristol | Editor | ||
Language | Wos | Publication Date | 2010-02-27 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1742-6596; | ISBN | Additional Links | UA library record | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:85761 | Serial | 2855 | ||
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Author | Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M.N.; Dixit, H.; Lamoen, D.; Partoens, B. | ||||
Title | A simplified approach to the band gap correction of defect formation energies : Al, Ga, and In-doped ZnO | Type | A1 Journal article | ||
Year | 2013 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
Volume | 74 | Issue | 1 | Pages | 45-50 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the HeydScuseriaErnzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000311062500009 | Publication Date | 2012-08-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0022-3697; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.059 | Times cited | 36 | Open Access | |
Notes | Fwo; Bof-Nio | Approved | Most recent IF: 2.059; 2013 IF: 1.594 | ||
Call Number | UA @ lucian @ c:irua:101782 | Serial | 3004 | ||
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Author | Müller, E.; Kruse, P.; Gerthsen, D.; Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kling, R. | ||||
Title | Measurement of the mean inner potential of ZnO nanorods by transmission electron holography | Type | A1 Journal article | ||
Year | 2005 | Publication | Microscopy of Semiconducting Materials | Abbreviated Journal | |
Volume | 107 | Issue | Pages | 303-306 | |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Berlin | Editor | ||
Language | Wos | Publication Date | 0000-00-00 | ||
Series Editor | Series Title | SPRINGER PROCEEDINGS IN PHYSICS | Abbreviated Series Title | ||
Series Volume | Series Issue | Edition | |||
ISSN | 0930-8989 | ISBN | Additional Links | UA library record; WoS full record; | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:72914 | Serial | 1962 | ||
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Author | Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. | ||||
Title | First-principles study of CO and OH adsorption on in-doped ZnO surfaces | Type | A1 Journal article | ||
Year | 2019 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
Volume | 132 | Issue | Pages | 172-181 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic response upon adsorption of CO. |
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000472124700023 | Publication Date | 2019-04-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0022-3697 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.059 | Times cited | 7 | Open Access | Not_Open_Access: Available from 26.04.2021 |
Notes | FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; | Approved | Most recent IF: 2.059 | ||
Call Number | EMAT @ emat @UA @ admin @ c:irua:159656 | Serial | 5170 | ||
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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 | Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. | ||||
Title | First-principles study of defects at Σ3 grain boundaries in CuGaSe2 | Type | A1 Journal article | ||
Year | 2021 | Publication | Solid State Communications | Abbreviated Journal | Solid State Commun |
Volume | Issue | Pages | 114263 | ||
Keywords | A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT) | ||||
Abstract | We present a first-principles computational study of cation–Se 3 (112) grain boundaries in CuGaSe. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic properties. The formation energies show that the defects will tend to form preferentially at the grain boundaries, rather than in the grain interiors. We find that in Ga-rich growth conditions Cu vacancies as well as Ga at Cu and Cu at Ga antisites are mainly responsible for having the equilibrium Fermi level pinned toward the middle of the gap, resulting in carrier depletion. The Na at Cu impurity in its +1 charge state contributes to this. In Ga-poor growth conditions, on the other hand, the formation energies of Cu vacancies and Ga at Cu antisites are comparatively too high for any significant influence on carrier density or on the equilibrium Fermi level position. Thus, under these conditions, the Cu at Ga antisites give rise to a -type grain boundary. Also, their formation energy is lower than the formation energy of Na at Cu impurities. Thus, the latter will fail to act as a hole barrier preventing recombination at the grain boundary, in contrast to what occurs in CuInSe grain boundaries. We also discuss the effect of the defects on the electronic properties of bulk CuGaSe, which we assume reflect the properties of the grain interiors. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000652668500013 | Publication Date | 2021-03-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0038-1098 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.554 | Times cited | 1 | Open Access | OpenAccess |
Notes | Fwo; We acknowledge the financial support of FWO-Vlaanderen, Belgium through project G.0150.13. 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 FWO-Vlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: 1.554 | ||
Call Number | EMAT @ emat @c:irua:176544 | Serial | 6703 | ||
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