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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 | Titantah, J.T.; Lamoen, D. | ||||
| Title | Energy-loss near-edge structure changes with bond length in carbon systems | Type | A1 Journal article | ||
| Year | 2005 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume |
72 | Issue | 19 | Pages | 193104,1-4 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000233603700004 | Publication Date | 2005-11-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 24 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2005 IF: 3.185 | |||
| Call Number | UA @ lucian @ c:irua:56050 | Serial | 1041 | ||
| Permanent link to this record | |||||
| Author | Rosenauer, A.; Schowalter, M.; Glas, F.; Lamoen, D. | ||||
| Title | First-principles calculations of 002 structure factors for electron scattering in strained InxGa1-xAs | Type | A1 Journal article | ||
| Year | 2005 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
| Volume |
72 | Issue | 8 | Pages | 1-10 |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | This work provides values of electron scattering 002 structure factors for InxGa1-xAs as a function of the In concentration x=0 to 1. These results allow accurate compositional analysis of pseudomorphically grown InxGa1-xAs/GaAs layers by transmission electron microscopy methods relying on the chemical sensitivity of the (002) beam. The calculations go beyond the limits of the isolated atom approximation, because they take into account charge redistribution effects between atomic sites in the crystal, strain, and static atomic displacements. The computations were performed by the full potential linearized augmented plane-wave method using a generalized gradient approximation for the exchange and correlation part of the potential. The calculations of strained InxGa1-xAs correspond to the strain state in specimens with large, small, and intermediate thickness in the electron beam direction. Additionally, the effect of static atomic displacements is taken into account. All results are listed in a parameterized form. The calculated 002 structure factor vanishes at an In concentration of 16.4%. This value is in a good agreement with previously reported experimental measurements. Hence, our results are a significant improvement with respect to the isolated atom approximation which is conventionally applied in transmission electron microscopy simulations, and which predicts a value of 22.5%. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000231564600106 | Publication Date | 2005-08-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 42 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2005 IF: 3.185 | |||
| Call Number | UA @ lucian @ c:irua:54918 | Serial | 1201 | ||
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| Author | Titantah, J.T.; Lamoen, D. | ||||
| Title | Determination of the electron effective band mass in amorphous carbon from density-functional theory calculations | Type | A1 Journal article | ||
| Year | 2004 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume |
70 | Issue | Pages | 033101,1-4 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000222996700001 | Publication Date | 2004-07-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 24 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2004 IF: 3.075 | |||
| Call Number | UA @ lucian @ c:irua:49655 | Serial | 676 | ||
| Permanent link to this record | |||||
| Author | Potapov, P.L.; Jorissen, K.; Schryvers, D.; Lamoen, D. | ||||
| Title | Effect of charge transfer on EELS integrated cross sections in Mn and Ti oxides | Type | A1 Journal article | ||
| Year | 2004 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume |
70 | Issue | Pages | 045106,1-10 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000223053300016 | Publication Date | 2004-07-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 28 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2004 IF: 3.075 | |||
| Call Number | UA @ lucian @ c:irua:47333 | Serial | 803 | ||
| Permanent link to this record | |||||
| Author | Titantah, J.T.; Lamoen, D. | ||||
| Title | Technique for the sp2/sp3 characterization of carbon materials: ab initio calculation of near-edge structure in electron energy-loss spectra | Type | A1 Journal article | ||
| Year | 2004 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume |
70 | Issue | Pages | 033101 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000223716600040 | Publication Date | 2004-08-31 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 41 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2004 IF: 3.075 | |||
| Call Number | UA @ lucian @ c:irua:47374 | Serial | 3471 | ||
| Permanent link to this record | |||||
| Author | Titantah, J.T.; Jorissen, K.; Lamoen, D. | ||||
| Title | Density functional theory calculations of energy-loss carbon near-edge spectra of small diameter armchair and zigzag nanotubes: core-hole, curvature, and momentum-transfer orientation effects | Type | A1 Journal article | ||
| Year | 2004 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume |
69 | Issue | Pages | 125406,1-11 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000221259000113 | Publication Date | 2004-03-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 28 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2004 IF: 3.075 | |||
| Call Number | UA @ lucian @ c:irua:45626 | Serial | 637 | ||
| Permanent link to this record | |||||
| Author | Lamoen, D.; Michel, K.H. | ||||
| Title | Coupling of orientational and translational modes in solid C60 and C70 | Type | A1 Journal article | ||
| Year | 1999 | Publication | Phase transitions | Abbreviated Journal | Phase Transit |
| Volume |
67 | Issue | Pages | 789 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York | Editor | ||
| Language | Wos | 000079806300017 | Publication Date | 2007-07-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0141-1594;1029-0338; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.06 | Times cited | 2 | Open Access | |
| Notes | Approved | Most recent IF: 1.06; 1999 IF: 0.622 | |||
| Call Number | UA @ lucian @ c:irua:27830 | Serial | 537 | ||
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| Author | Leys, F.E.; March, N.H.; Lamoen, D. | ||||
| Title | High pressure limiting forms of the zero-temperature equations of state of Ta and Pu from relativistic Thomas-Fermi theory | Type | A1 Journal article | ||
| Year | 2003 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
| Volume |
67 | Issue | Pages | 064109 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000181501100021 | Publication Date | 2003-03-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0163-1829;1095-3795; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 1 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2003 IF: NA | |||
| Call Number | UA @ lucian @ c:irua:45628 | Serial | 1439 | ||
| Permanent link to this record | |||||
| Author | Leys, F.E.; March, N.H.; Angilella, G.G.N.; Lamoen, D. | ||||
| Title | Self consistent nonlocal linear-response theory of a relativistic electron gas | Type | A1 Journal article | ||
| Year | 2003 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
| Volume |
67 | Issue | Pages | 113105 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000182035100005 | Publication Date | 2003-04-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0163-1829;1095-3795; | ISBN | Additional Links | UA library record; WoS full record; | |
| Impact Factor | 3.836 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 3.836; 2003 IF: NA | |||
| Call Number | UA @ lucian @ c:irua:45627 | Serial | 2973 | ||
| Permanent link to this record | |||||
| 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 | ||
| Permanent link to this record | |||||
| Author | Schowalter, M.; Rosenauer, A.; Titantah, J.T.; Lamoen, D. | ||||
| Title | Temperature-dependent Debye-Waller factors for semiconductors with the wurtzite-type structure | Type | A1 Journal article | ||
| Year | 2009 | Publication | Acta crystallographica: section A: foundations of crystallography | Abbreviated Journal | Acta Crystallogr A |
| Volume |
65 | Issue | Pages | 227-231 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | We computed Debye-Waller factors in the temperature range from 0.1 to 1000 K for AlN, GaN, InN, ZnO and CdO with the wurtzite-type structure. The Debye-Waller factors were derived from phonon densities of states obtained from Hellmann-Feynman forces computed within the density-functional-theory formalism. The temperature dependences of the Debye-Waller factors were fitted and fit parameters are given. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Copenhagen | Editor | ||
| Language | Wos | 000264927100006 | Publication Date | 2009-03-12 | |
| 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 | 23 | 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:74565 | Serial | 3497 | ||
| Permanent link to this record | |||||
| Author | Tirry, W.; Schryvers, D.; Jorissen, K.; Lamoen, D. | ||||
| Title | Electron-diffraction structure refinement of Ni4Ti3 precipitates in Ni52Ti48 | Type | A1 Journal article | ||
| Year | 2006 | Publication | Acta crystallographica: section B: structural science | Abbreviated Journal | Acta Crystallogr B |
| Volume |
62 | Issue | 6 | Pages | 966-971 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Copenhagen | Editor | ||
| Language | Wos | 000241992300003 | Publication Date | 2006-11-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0108-7681; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 30 | Open Access | ||
| Notes | Fwo | Approved | Most recent IF: NA | ||
| Call Number | UA @ lucian @ c:irua:61578 | Serial | 923 | ||
| Permanent link to this record | |||||
| 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 | Yang, Z.; Tirry, W.; Lamoen, D.; Kulkova, S.; Schryvers, D. | ||||
| Title | Electron energy-loss spectroscopy and first-principles calculation studies on a Ni-Ti shape memory alloy | Type | A1 Journal article | ||
| Year | 2008 | Publication | Acta materialia | Abbreviated Journal | Acta Mater |
| Volume |
56 | Issue | 3 | Pages | 395-404 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | 000253020900011 | Publication Date | 2007-12-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1359-6454; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.301 | Times cited | 20 | Open Access | |
| Notes | Goa; Ec Rtn; Fwo | Approved | Most recent IF: 5.301; 2008 IF: 3.729 | ||
| Call Number | UA @ lucian @ c:irua:67462 | Serial | 931 | ||
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| Author | Lamoen, D.; Ballone, P.; Parrinello, M. | ||||
| Title | Electronic structure, screening and charging effects at a metal/organic tunneling junction: a first principles study | Type | A1 Journal article | ||
| Year | 1996 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume |
54 | Issue | Pages | 5097 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | A1996VE48800102 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121; 0163-1829 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.736 | Times cited | 33 | Open Access | |
| Notes | Approved | PHYSICS, CONDENSED MATTER 16/67 Q1 # | |||
| Call Number | UA @ lucian @ c:irua:15820 | Serial | 1018 | ||
| Permanent link to this record | |||||
| Author | Matthai, C.C.; Lamoen, D.; March, N.H. | ||||
| Title | Melting temperatures and possible precursor plastic phases of CCl4and GeI4as a function of pressure | Type | A1 Journal article | ||
| Year | 2016 | Publication | Physics and chemistry of liquids | Abbreviated Journal | Phys Chem Liq |
| Volume |
54 | Issue | 54 | Pages | 130-134 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The motivation for the present study is to be found in the recent experiments of Fuchizaki and Hamaya on GeI4. They observed a rapid increase in the melting temperature Tm in going from atmospheric pressure to p ~ 2.6 GPa. Tm was found to be largely independent of pressure above this value. In this paper, heuristic arguments are presented to support the idea that until some critical pressure, a crystalline phase of SnI4, CCl4 and GeI4 molecular solids melts into a low density liquid. However, at this critical pressure, a phase boundary intersects Tm(p), separating a low density liquid phase from a high density liquid. The new phase boundary is between the crystal and an amorphous molecular solid with increasing polymerisation as the pressure is increased. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000365724100012 | Publication Date | 2015-07-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0031-9104 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 1.145 | Times cited | Open Access | ||
| Notes | NHM wishes to thank Professors D. Lamoen and C. Van Alsenoy for making possible the continuing affiliation of | Approved | Most recent IF: 1.145 | ||
| Call Number | c:irua:130190 | Serial | 4029 | ||
| 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 | ||
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| Author | Paulus, A.; Hendrickx, M.; Bercx, M.; Karakulina, O.M.; Kirsanova, M.A.; Lamoen, D.; Hadermann, J.; Abakumov, A.M.; Van Bael, M.K.; Hardy, A. | ||||
| Title | An in-depth study of Sn substitution in Li-rich/Mn-rich NMC as a cathode material for Li-ion batteries | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal of the Chemical Society : Dalton transactions | Abbreviated Journal | |
| Volume |
49 | Issue | 30 | Pages | 10486-10497 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Layered Li-rich/Mn-rich NMC (LMR-NMC) is characterized by high initial specific capacities of more than 250 mA h g(-1), lower cost due to a lower Co content and higher thermal stability than LiCoO2. However, its commercialisation is currently still hampered by significant voltage fade, which is caused by irreversible transition metal ion migration to emptied Li positionsviatetrahedral interstices upon electrochemical cycling. This structural change is strongly correlated with anionic redox chemistry of the oxygen sublattice and has a detrimental effect on electrochemical performance. In a fully charged state, up to 4.8 Vvs.Li/Li+, Mn4+ is prone to migrate to the Li layer. The replacement of Mn4+ for an isovalent cation such as Sn4+ which does not tend to adopt tetrahedral coordination and shows a higher metal-oxygen bond strength is considered to be a viable strategy to stabilize the layered structure upon extended electrochemical cycling, hereby decreasing voltage fade. The influence of Sn4+ on the voltage fade in partially charged LMR-NMC is not yet reported in the literature, and therefore, we have investigated the structure and the corresponding electrochemical properties of LMR-NMC with different Sn concentrations. We determined the substitution limit of Sn4+ in Li1.2Ni0.13Co0.13Mn0.54-xSnxO2 by powder X-ray diffraction and transmission electron microscopy to be x approximate to 0.045. The limited solubility of Sn is subsequently confirmed by density functional theory calculations. Voltage fade for x= 0 andx= 0.027 has been comparatively assessed within the 3.00 V-4.55 V (vs.Li/Li+) potential window, from which it is concluded that replacing Mn4+ by Sn4+ cannot be considered as a viable strategy to inhibit voltage fade within this window, at least with the given restricted doping level. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000555330900018 | Publication Date | 2020-07-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0300-9246; 1477-9226; 1472-7773 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4 | Times cited | Open Access | OpenAccess | |
| Notes | ; The authors acknowledge Research Foundation Flanders (FWO) project number G040116N for funding. The authors are grateful to Dr Ken Elen and Greet Cuyvers (imo-imomec, UHasselt and imec) for respectively preliminary PXRD measurements and performing ICP-AES on the monometal precursors. Dr Dmitry Rupasov (Skolkovo Institute of Science and Technology) is acknowledged for performing TGA measurements on the metal sulfate precursors. 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: 4; 2020 IF: 4.029 | ||
| Call Number | UA @ admin @ c:irua:171149 | Serial | 6450 | ||
| Permanent link to this record | |||||
| 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 | ||
| Permanent link to this record | |||||
| Author | Lamoen, D.; Michel, K.H. | ||||
| Title | Microscopic theory of thermoelastic phenomena and pressure dependence in solid C60 | Type | A1 Journal article | ||
| Year | 1993 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume |
48 | Issue | 2 | Pages | 807-813 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | A microscopic theory for the coupling of molecular orientations with acoustic lattice displacements is proposed. The relevant interaction is quadratic in the orientational-order-parameter variables and linear in longitudinal strains. The coupling is evaluated for a complex molecular structure. The intermolecular potential is obtained from interaction centers placed at nuclei and at the centers of interatomic bonds. The free energy is derived and the experimental consequences of the theory are studied. The Clausius-Clapeyron equation for orientational melting is obtained. The theory explains the decrease of the lattice constant at the first-order phase transition and the increase of the transition temperature with applied pressure. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | A1993LM88500014 | Publication Date | 2002-07-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0163-1829;1095-3795; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.736 | Times cited | 32 | Open Access | |
| Notes | Approved | PHYSICS, CONDENSED MATTER 16/67 Q1 # | |||
| Call Number | UA @ lucian @ c:irua:5779 | Serial | 2035 | ||
| Permanent link to this record | |||||
| 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. | ||||
| Address | |||||
| 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 | ||
| Permanent link to this record | |||||
| Author | Matthai, C.C.; March, N.H.; Lamoen, D. | ||||
| Title | Supercooled molecular liquids and the glassy phases of chemically bonded N, P, As, Si and Ge | Type | A1 Journal article | ||
| Year | 2009 | Publication | Physics and chemistry of liquids | Abbreviated Journal | Phys Chem Liq |
| Volume |
47 | Issue | 6 | Pages | 607-613 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Glassy phases which have insulating character exist for a variety of monatomic species. By contrast, until recently, it has been possible to make bulk metallic glasses (BMG) by vitrification only for multicomponent systems. After a relatively brief summary on supercooling of a few molecular liquids, we review some of the recently reported results on molecular assemblies of the series N, P, As and amorphous Si and Ge. Based on these results, we suggest that the transition metals with their directional bonding might be suitable candidates for the production of BMG by vitrification. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000273047400003 | Publication Date | 2009-11-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0031-9104;1029-0451; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.145 | Times cited | 1 | Open Access | |
| Notes | BoF | Approved | Most recent IF: 1.145; 2009 IF: 0.580 | ||
| Call Number | UA @ lucian @ c:irua:80653 | Serial | 3376 | ||
| Permanent link to this record | |||||
| Author | Titantah, J.T.; Lamoen, D. | ||||
| Title | sp3/sp2 characterization of carbon materials from first-principles calculations: X-ray photoelectron versus high energy electron energy-loss spectroscopy techniques | Type | A1 Journal article | ||
| Year | 2005 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume |
43 | Issue | 6 | Pages | 1311-1316 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | 000228676400022 | Publication Date | 2005-02-18 | |
| 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 | 70 | Open Access | |
| Notes | Approved | Most recent IF: 6.337; 2005 IF: 3.419 | |||
| Call Number | UA @ lucian @ c:irua:51762 | Serial | 3558 | ||
| Permanent link to this record | |||||
| Author | Leys, F.E.; March, N.H.; Lamoen, D. | ||||
| Title | Relativistic virial relations for both homogeneous and spatially varying electron liquids | Type | A1 Journal article | ||
| Year | 2004 | Publication | Physics And Chemistry Of Liquids | Abbreviated Journal | Phys Chem Liq |
| Volume |
42 | Issue | Pages | 423-431 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000222750800010 | Publication Date | 2004-07-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0031-9104;1029-0451; | ISBN | Additional Links | UA library record; WoS full record; | |
| Impact Factor | 1.145 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 1.145; 2004 IF: 0.478 | |||
| Call Number | UA @ lucian @ c:irua:47379 | Serial | 2862 | ||
| Permanent link to this record | |||||
| Author | Alonso, J.A.; López, M.J.; March, N.H.; Lamoen, D. | ||||
| Title | Some properties of a model liquid of C60 buckyballs | Type | A1 Journal article | ||
| Year | 2002 | Publication | Physics And Chemistry Of Liquids | Abbreviated Journal | Phys Chem Liq |
| Volume |
40 | Issue | Pages | 457 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000178012900008 | Publication Date | 2004-04-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0031-9104;1029-0451; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.145 | Times cited | 4 | Open Access | |
| Notes | Approved | Most recent IF: 1.145; 2002 IF: 0.533 | |||
| Call Number | UA @ lucian @ c:irua:41407 | Serial | 3055 | ||
| Permanent link to this record | |||||
| Author | Lamoen, D.; March, N.H. | ||||
| Title | Gradient expansion and beyond for stress tensor and tangential pressure deficit through a planar liquid-vapour interface | Type | A1 Journal article | ||
| Year | 2000 | Publication | Physics And Chemistry Of Liquids | Abbreviated Journal | Phys Chem Liq |
| Volume |
38 | Issue | Pages | 495-504 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000087986300011 | Publication Date | 2007-07-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0031-9104;1029-0451; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.145 | Times cited | 1 | Open Access | |
| Notes | Approved | Most recent IF: 1.145; 2000 IF: 0.267 | |||
| Call Number | UA @ lucian @ c:irua:27831 | Serial | 1362 | ||
| Permanent link to this record | |||||
| Author | Mayda, S.; Monico, L.; Krishnan, D.; De Meyer, S.; Cotte, M.; Garrevoet, J.; Falkenberg, G.; Sandu, I.C.A.; Partoens, B.; Lamoen, D.; Romani, A.; Miliani, C.; Verbeeck, J.; Janssens, K. | ||||
| Title | A combined experimental and computational approach to understanding CdS pigment oxidation in a renowned early 20th century painting | Type | A1 Journal article | ||
| Year | 2023 | Publication | Chemistry of materials | Abbreviated Journal | |
| Volume |
35 | Issue | 24 | Pages | 10403-10415 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Antwerp X-ray Imaging and Spectroscopy (AXIS) | ||||
| Abstract | Cadmium sulfide (CdS)-based yellow pigments have been used in a number of early 20th century artworks, including The Scream series painted by Edvard Munch. Some of these unique paintings are threatened by the discoloration of these CdS-based yellow oil paints because of the oxidation of the original sulfides to sulfates. The experimental data obtained here prove that moisture and cadmium chloride compounds play a key role in promoting such oxidation. To clarify how these two factors effectively prompt the process, we studied the band alignment between CdS, CdCl2, and Cd-(OH)Cl as well as the radicals center dot OH and H3O center dot by density functional theory (DFT) methods. Our results show that a stack of several layers of Cd-(OH)Cl creates a pocket of positive holes at the Cl-terminated surface and a pocket of electrons at the OH-terminated surface by leading in a difference in ionization energy at both surfaces. The resulting band alignment indicates that Cd-(OH)Cl can indeed play the role of an oxidative catalyst for CdS in a moist environment, thus providing an explanation for the experimental evidence. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001133000900001 | Publication Date | 2023-12-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0897-4756; 1520-5002 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 8.6 | Times cited | Open Access | ||
| Notes | The experimental research on the cadmium yellow powders/paint mock-ups and The Scream (ca. 1910) was financially supported by the European Union, research projects IPERION-CH (H2020-INFRAIA-2014-2015, GA no. 654028) and IPERION-HS (H2020-INFRAIA-2019-1, GA no. 871034) and the project AMIS within the program Dipartimenti di Eccellenza 2018-2022 (funded by MUR and the University of Perugia). For the beamtime grants received, the authors thank the ESRF-ID21 beamline (experiments HG64 and HG95), the DESY-P06 beamline, a member of the Helmholtz Association HGF (experiments I-20130221 EC and I-20160126 EC), and the project CALIPSOplus under the GA no. 730872 from the E.U. Framework Programme for Research and Innovation Horizon 2020. All of the staff of the MUNCH Museum (Conservation Department) is acknowledged for their collaboration. 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: 8.6; 2023 IF: 9.466 | ||
| Call Number | UA @ admin @ c:irua:202836 | Serial | 8999 | ||
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| Author | Marchetti, A.; Saniz, R.; Krishnan, D.; Rabbachin, L.; Nuyts, G.; De Meyer, S.; Verbeeck, J.; Janssens, K.; Pelosi, C.; Lamoen, D.; Partoens, B.; De Wael, K. | ||||
| Title | Unraveling the Role of Lattice Substitutions on the Stabilization of the Intrinsically Unstable Pb2Sb2O7Pyrochlore: Explaining the Lightfastness of Lead Pyroantimonate Artists’ Pigments | Type | A1 Journal article | ||
| Year | 2020 | Publication | Chemistry Of Materials | Abbreviated Journal | Chem Mater |
| Volume |
32 | Issue | 7 | Pages | 2863-2873 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | The pyroantimonate pigments Naples yellow and lead tin antimonate yellow are recognized as some of the most stable synthetic yellow pigments in the history of art. However, this exceptional lightfastness is in contrast with experimental evidence suggesting that this class of mixed oxides is of semiconducting nature. In this study the electronic structure and light-induced behavior of the lead pyroantimonate pigments were determined by means of a combined multifaceted analytical and computational approach (photoelectrochemical measurements, UV-vis diffuse reflectance spectroscopy, STEM-EDS, STEM-HAADF, and density functional theory calculations). The results demonstrate both the semiconducting nature and the lightfastness of these pigments. Poor optical absorption and minority carrier mobility are the main properties responsible for the observed stability. In addition, novel fundamental insights into the role played by Na atoms in the stabilization of the otherwise intrinsically unstable Pb2Sb2O7 pyrochlore were obtained. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000526394000016 | Publication Date | 2020-04-14 | |
| 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 | 8.6 | Times cited | 8 | Open Access | OpenAccess |
| Notes | Universiteit Antwerpen; Belgian Federal Science Policy Office; | Approved | Most recent IF: 8.6; 2020 IF: 9.466 | ||
| Call Number | EMAT @ emat @c:irua:168819 | Serial | 6363 | ||
| Permanent link to this record | |||||
| 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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| Address | |||||
| Corporate Author | Thesis | ||||
| 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 | ||
| Permanent link to this record | |||||