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Author | Mulkers, J.; Van Waeyenberge, B.; Milošević, M.V. | ||||
Title | Effects of spatially engineered Dzyaloshinskii-Moriya interaction in ferromagnetic films | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 95 | Issue | 95 | Pages | 144401 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The Dzyaloshinskii-Moriya interaction (DMI) is a chiral interaction that favors formation of domain walls. Recent experiments and ab initio calculations show that there are multiple ways to modify the strength of the interfacially induced DMI in thin ferromagnetic films with perpendicular magnetic anisotropy. In this paper we reveal theoretically the effects of spatially varied DMI on the magnetic state in thin films. In such heterochiral 2D structures we report several emergent phenomena, ranging from the equilibrium spin canting at the interface between regions with different DMI, over particularly strong confinement of domain walls and skyrmions within high-DMI tracks, to advanced applications such as domain tailoring nearly at will, design of magnonic waveguides, and much improved skyrmion racetrack memory. | ||||
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Language | Wos | 000399382100003 | Publication Date | 2017-04-03 | |
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ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 60 | Open Access | |
Notes | Fonds Wetenschappelijk Onderzoek, G098917N ; | Approved | Most recent IF: 3.836 | ||
Call Number | CMT @ cmt @ c:irua:141917 | Serial | 4534 | ||
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Author | N. Gauquelin, E. Benckiser, M. K. Kinyanjui, M. Wu, Y. Lu, G. Christiani, G. Logvenov, H.-U. Habermeier, U. Kaiser, B. Keimer, and G. A. Botton | ||||
Title | Atomically resolved EELS mapping of the interfacial structure of epitaxially strained LaNiO3/LaAlO3 superlattices | Type | A1 Journal Article | ||
Year | 2014 | Publication | Physical Review B | Abbreviated Journal | |
Volume | 90 | Issue | Pages | 195140 | |
Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
Abstract | The interfacial atomic structure of a metallic LaNiO3/LaAlO3 superlattice grown on a LaSrAlO4 substrate was investigated using a combination of atomically resolved electron energy loss spectroscopy (EELS) at the Al K, Al L2,3, Sr L2,3, Ni L2,3, La M4,5, and O K edges as well as hybridization mapping of selected features of the O K-edge fine structure.We observe an additional La1−xSrxAl1−yNiyO3 layer at the substrate-superlattice interface, possibly linked to diffusion of Al and Sr into the growing film or a surface reconstruction due to Sr segregation. The roughness of the LaNiO3/LaAlO3 interfaces is found to be on average around one pseudocubic unit cell. The O K-edge EELS spectra revealed reduced spectral weight of the prepeak derived from Ni-O hybridized states in the LaNiO3 layers. We rule out oxygen nonstoichiometry of the LaNiO3 layers and discuss changes in the Ni-O hybridization due to heterostructuring as possible origin. |
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Language | Wos | 000345467000003 | Publication Date | 2014-11-20 | |
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Impact Factor | Times cited | 17 | Open Access | ||
Notes | Approved | Most recent IF: NA | |||
Call Number | EMAT @ emat @ | Serial | 4544 | ||
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Author | Han, F.W.; Xu, W.; Li, L.L.; Zhang, C.; Dong, H.M.; Peeters, F.M. | ||||
Title | Electronic and transport properties of n-type monolayer black phosphorus at low temperatures | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 95 | Issue | 95 | Pages | 115436 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We present a detailed theoretical study of the electronic and transport properties of monolayer black phosphorus (BP). This study is motivated by recent experimental activities in investigating n-type few-layer BP systems. The electron density of states, the screening length, and the low-temperature electron mobility are calculated for monolayer BP (MLBP). In particular, the electron transport mobilities along the armchair and zigzag directions are examined on the basis of the momentum-balance equation derived from a semiclassical Boltzmann equation. The anisotropic electron mobilities in MLBP along different directions are demonstrated where the electron-impurity scattering is considered. Furthermore, we compare the results obtained from two electronic band structures of MLBP and find that the simplified model can describe quite rightly the electronic and transport properties of MLBP. This study is relevant to the application of few-layer BP based electronic systems as advanced electronic devices. | ||||
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Language | Wos | 000399140700012 | Publication Date | 2017-03-27 | |
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ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 12 | Open Access | |
Notes | National Natural Science Foundation of China, 11574319 11304316 11304317 11604380 ; Ministry of Science and Technology of the People's Republic of China, 2011YQ130018 ; Chinese Academy of Sciences; | Approved | Most recent IF: 3.836 | ||
Call Number | CMT @ cmt @ c:irua:142431 | Serial | 4564 | ||
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Author | Kleibert, A.; Balan, A.; Yanes, R.; Derlet, P.M.; Vaz, C.A.F.; Timm, M.; Fraile Rodríguez, A.; Béché, A.; Verbeeck, J.; Dhaka, R.S.; Radovic, M.; Nowak, U.; Nolting, F. | ||||
Title | Direct observation of enhanced magnetism in individual size- and shape-selected 3d transition metal nanoparticles | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 95 | Issue | 95 | Pages | 195404 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Magnetic nanoparticles are critical building blocks for future technologies ranging from nanomedicine to spintronics. Many related applications require nanoparticles with tailored magnetic properties. However, despite significant efforts undertaken towards this goal, a broad and poorly understood dispersion of magnetic properties is reported, even within monodisperse samples of the canonical ferromagnetic 3d transition metals. We address this issue by investigating the magnetism of a large number of size- and shape-selected, individual nanoparticles of Fe, Co, and Ni using a unique set of complementary characterization techniques. At room temperature, only superparamagnetic behavior is observed in our experiments for all Ni nanoparticles within the investigated sizes, which range from 8 to 20 nm. However, Fe and Co nanoparticles can exist in two distinct magnetic states at any size in this range: (i) a superparamagnetic state, as expected from the bulk and surface anisotropies known for the respective materials and as observed for Ni, and (ii) a state with unexpected stable magnetization at room temperature. This striking state is assigned to significant modifications of the magnetic properties arising from metastable lattice defects in the core of the nanoparticles, as concluded by calculations and atomic structural characterization. Also related with the structural defects, we find that the magnetic state of Fe and Co nanoparticles can be tuned by thermal treatment enabling one to tailor their magnetic properties for applications. This paper demonstrates the importance of complementary single particle investigations for a better understanding of nanoparticle magnetism and for full exploration of their potential for applications. | ||||
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Language | Wos | 000400665300002 | Publication Date | 2017-05-05 | |
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ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 21 | Open Access | OpenAccess |
Notes | We thank A. Weber, R. Schelldorfer, and J. Krbanjevic (Paul Scherrer Institut) for technical assistance. This paper was supported by the Swiss Nanoscience Institute, University of Basel. A.F.R. acknowledges support from the MICIIN “Ramón y Cajal” Programme. A.B. and J.V. acknowledge funding from the European Union under the European Research Council (ERC) Starting Grant No. 278510 VORTEX and under a contract for Integrated Infrastructure Initiative ESTEEM2 No. 312483. R.Y. and U.N. thank the Deutsche Forschungsgemeinschaft for financial support via Sonderforschungsbereich 1214. Part of this work was performed at the Surface/Interface: Microscopy (SIM) beamline of the Swiss Light Source, Paul Scherrer Institut, Villigen, Switzerland. | Approved | Most recent IF: 3.836 | ||
Call Number | EMAT @ emat @ c:irua:143634UA @ admin @ c:irua:143634 | Serial | 4575 | ||
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Author | Vagov, A.; Shanenko, A.A.; Milošević, M.V.; Axt, V.M.; Vinokur, V.M.; Aguiar, J.A.; Peeters, F.M. | ||||
Title | Superconductivity between standard types: Multiband versus single-band materials | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 93 | Issue | 93 | Pages | 174503 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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Language | Wos | 000375527500001 | Publication Date | 2016-05-06 | |
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ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 37 | Open Access | |
Notes | Conselho Nacional de Desenvolvimento Científico e Tecnológico, 307552/2012-8 141911/2012-3 ; Fundação de Amparo à Ciência e Tecnologia do Estado de Pernambuco, APQ-0589-1.05/08 ; U.S. Department of Energy; | Approved | Most recent IF: 3.836 | ||
Call Number | CMT @ cmt @ c:irua:141732 | Serial | 4480 | ||
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Author | Tsirlin, A.A.; Rousochatzakis, I.; Filimonov, D.; Batuk, D.; Frontzek, M.; Abakumov, A.M. | ||||
Title | Spin-reorientation transitions in the Cairo pentagonal magnet Bi4Fe5O13F | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 96 | Issue | 9 | Pages | 094420 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | We show that interlayer spins play a dual role in the Cairo pentagonal magnet Bi4Fe5O13F, on one hand mediating the three-dimensional magnetic order, and on the other driving spin-reorientation transitions both within and between the planes. The corresponding sequence of magnetic orders unraveled by neutron diffraction and Mossbauer spectroscopy features two orthogonal magnetic structures described by opposite local vector chiralities, and an intermediate, partly disordered phase with nearly collinear spins. A similar collinear phase has been predicted theoretically to be stabilized by quantum fluctuations, but Bi4Fe5O13F is very far from the relevant parameter regime. While the observed in-plane reorientation cannot be explained by any standard frustration mechanism, our ab initio band-structure calculations reveal strong single-ion anisotropy of the interlayer Fe3+ spins that turns out to be instrumental in controlling the local vector chirality and the associated interlayer order. | ||||
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Language | Wos | 000411161700002 | Publication Date | 2017-09-19 | |
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ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 7 | Open Access | OpenAccess |
Notes | We are grateful to J.-M. Perez-Mato and Dmitry Khalyavin for valuable discussions on the magnetic structures and symmetries. D.F. and A.A. are grateful to the Russian Science Foundation (Grant No. 14-13-00680) for support. A.T. was supported by the Federal Ministry for Education and Research through the Sofja Kovalevskaya Award of the Alexander von Humboldt Foundation. This work is based on experiments performed at the Swiss spallation neutron source SINQ, Paul Scherrer Institut, Villigen, Switzerland. | Approved | Most recent IF: 3.836 | ||
Call Number | EMAT @ emat @c:irua:146748 | Serial | 4774 | ||
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Author | Mulkers, J.; Van Waeyenberge, B.; Milošević, M.V. | ||||
Title | Tunable Snell's law for spin waves in heterochiral magnetic films | Type | A1 Journal article | ||
Year | 2018 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 97 | Issue | 10 | Pages | 104422 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Thin ferromagnetic films with an interfacially induced DMI exhibit nontrivial asymmetric dispersion relations that lead to unique and useful magnonic properties. Here we derive an analytical expression for the magnon propagation angle within the micromagnetic framework and show how the dispersion relation can be approximated with a comprehensible geometrical interpretation in the k space of the propagation of spin waves. We further explore the refraction of spin waves at DMI interfaces in heterochiral magnetic films, after deriving a generalized Snell's law tunable by an in-plane magnetic field, that yields analytical expressions for critical incident angles. The found asymmetric Brewster angles at interfaces of regions with different DMI strengths, adjustable by magnetic field, support the conclusion that heterochiral ferromagnetic structures are an ideal platform for versatile spin-wave guides. | ||||
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Language | Wos | 000428238600006 | Publication Date | 2018-03-26 | |
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ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 20 | Open Access | |
Notes | This work was supported by the Research Foundation- Flanders (FWO-Vlaanderen) through Project No. G098917N. | Approved | Most recent IF: 3.836 | ||
Call Number | CMT @ cmt @c:irua:150118UA @ admin @ c:irua:150118 | Serial | 4915 | ||
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Author | Cavalcante, L.S.R.; Chaves, A.; Van Duppen, B.; Peeters, F.M.; Reichman, D.R. | ||||
Title | Electrostatics of electron-hole interactions in van der Waals heterostructures | Type | A1 Journal article | ||
Year | 2018 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 97 | Issue | 12 | Pages | 125427 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The role of dielectric screening of electron-hole interaction in van der Waals heterostructures is theoretically investigated. A comparison between models available in the literature for describing these interactions is made and the limitations of these approaches are discussed. A simple numerical solution of Poisson's equation for a stack of dielectric slabs based on a transfer matrix method is developed, enabling the calculation of the electron-hole interaction potential at very low computational cost and with reasonable accuracy. Using different potential models, direct and indirect exciton binding energies in these systems are calculated within Wannier-Mott theory, and a comparison of theoretical results with recent experiments on excitons in two-dimensional materials is discussed. | ||||
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Language | Wos | 000427983700007 | Publication Date | 2018-03-21 | |
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ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 22 | Open Access | |
Notes | Discussions with A. Chernikov and A. Raja are gratefully acknowledged. This work has been financially supported by CNPq, through the PRONEX/FUNCAP, PQ, and Science Without Borders programs, and the FWO-CNPq bilateral program between Brazil and Flanders. B.V.D. acknowledges support from the Flemish Science Foundation (FWO-Vl) through a postdoctoral fellowship. D.R.R. was supported by NSF CHE-1464802. | Approved | Most recent IF: 3.836 | ||
Call Number | CMT @ cmt @c:irua:150835UA @ admin @ c:irua:150835 | Serial | 4953 | ||
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Author | Bercx, M.; Partoens, B.; Lamoen, D. | ||||
Title | Quantitative modeling of secondary electron emission from slow-ion bombardment on semiconductors | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 99 | Issue | 8 | Pages | 085413 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | When slow ions incident on a surface are neutralized, the excess potential energy is passed on to an electron inside the surface, leading to emission of secondary electrons. The microscopic description of this process, as well as the calculation of the secondary electron yield, is a challenging problem due to its complexity as well as its sensitivity to surface properties. One of the first quantitative descriptions was articulated in the 1950s by Hagstrum, who based his calculation on a parametrization of the density of states of the material. In this paper, we present a model for calculating the secondary electron yield, derived from Hagstrum’s initial approach. We use first-principles density functional theory calculations to acquire the necessary input and introduce the concept of electron cascades to Hagstrum’s model in order to improve the calculated spectra, as well as remove its reliance on fitting parameters. We apply our model to He+ and Ne+ ions incident on Ge(111) and Si(111) and obtain yield spectra that match closely to the experimental results of Hagstrum. |
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Language | Wos | 000458367800010 | Publication Date | 2019-02-11 | |
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ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 5 | Open Access | OpenAccess |
Notes | We would like to thank Prof. D. Depla for the useful discussions on the secondary electron yield. Furthermore, we acknowledge financial support of FWO-Vlaanderen through project G.0216.14N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWOVlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: 3.836 | ||
Call Number | EMAT @ emat @UA @ admin @ c:irua:157174 | Serial | 5154 | ||
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Author | Kuo, C.-T.; Lin, S.-C.; Ghiringhelli, G.; Peng, Y.; De Luca, G.M.; Di Castro, D.; Betto, D.; Gehlmann, M.; Wijnands, T.; Huijben, M.; Meyer-Ilse, J.; Gullikson, E.; Kortright, J.B.; Vailionis, A.; Gauquelin, N.; Verbeeck, J.; Gerber, T.; Balestrino, G.; Brookes, N.B.; Braicovich, L.; Fadley, C.S. | ||||
Title | Depth-resolved resonant inelastic x-ray scattering at a superconductor/half-metallic-ferromagnet interface through standing wave excitation | Type | A1 Journal article | ||
Year | 2018 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 98 | Issue | 23 | Pages | 235146 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | We demonstrate that combining standing wave (SW) excitation with resonant inelastic x-ray scattering (RIXS) can lead to depth resolution and interface sensitivity for studying orbital and magnetic excitations in correlated oxide heterostructures. SW-RIXS has been applied to multilayer heterostructures consisting of a superconductor La1.85Sr0.15CuO4 (LSCO) and a half-metallic ferromagnet La0.67Sr0.33MnO3 (LSMO). Easily observable SW effects on the RIXS excitations were found in these LSCO/LSMO multilayers. In addition, we observe different depth distribution of the RIXS excitations. The magnetic excitations are found to arise from the LSCO/LSMO interfaces, and there is also a suggestion that one of the dd excitations comes from the interfaces. SW-RIXS measurements of correlated-oxide and other multilayer heterostructures should provide unique layer-resolved insights concerning their orbital and magnetic excitations, as well as a challenge for RIXS theory to specifically deal with interface effects. | ||||
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Language | Wos | 000454160800004 | Publication Date | 2018-12-21 | |
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ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 5 | Open Access | |
Notes | J.V. and N.G. acknowledge ˝ funding through the GOA project “Solarpaint” of the University of Antwerp. The microscope used in this work was partly funded by the Hercules Fund from the Flemish Government. | Approved | Most recent IF: 3.836 | ||
Call Number | UA @ admin @ c:irua:156784 | Serial | 5363 | ||
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Author | Savchenko, T.M.; Buzzi, M.; Howald, L.; Ruta, S.; Vijayakumar, J.; Timm, M.; Bracher, D.; Saha, S.; Derlet, P.M.; Béché, A.; Verbeeck, J.; Chantrell, R.W.; Vaz, C.A.F.; Nolting, F.; Kleibert, A. | ||||
Title | Single femtosecond laser pulse excitation of individual cobalt nanoparticles | Type | A1 Journal article | ||
Year | 2020 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
Volume | 102 | Issue | 20 | Pages | 205418 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Laser-induced manipulation of magnetism at the nanoscale is a rapidly growing research topic with potential for applications in spintronics. In this work, we address the role of the scattering cross section, thermal effects, and laser fluence on the magnetic, structural, and chemical stability of individual magnetic nanoparticles excited by single femtosecond laser pulses. We find that the energy transfer from the fs laser pulse to the nanoparticles is limited by the Rayleigh scattering cross section, which in combination with the light absorption of the supporting substrate and protective layers determines the increase in the nanoparticle temperature. We investigate individual Co nanoparticles (8 to 20 nm in size) as a prototypical model system, using x-ray photoemission electron microscopy and scanning electron microscopy upon excitation with single femtosecond laser pulses of varying intensity and polarization. In agreement with calculations, we find no deterministic or stochastic reversal of the magnetization in the nanoparticles up to intensities where ultrafast demagnetization or all-optical switching is typically reported in thin films. Instead, at higher fluences, the laser pulse excitation leads to photo-chemical reactions of the nanoparticles with the protective layer, which results in an irreversible change in the magnetic properties. Based on our findings, we discuss the conditions required for achieving laser-induced switching in isolated nanomagnets. | ||||
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Language | Wos | 000589602000005 | Publication Date | 2020-11-16 | |
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ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.7 | Times cited | 1 | Open Access | OpenAccess |
Notes | This work received funding by the Swiss National Foundation (SNF) (Grants No. 200021160186 and No. 2002153540), the Swiss Nanoscience Institute (SNI) (Grant No. SNI P1502), the European Union’s Horizon 2020 research and innovation programme under Grant Agreement No. 737093 (FEMTOTERABYTE), and the COST Action CA17123 (MAGNETOFON). Part of this work was performed at the SIM beamline of the Swiss Light Source (SLS), Paul Scherrer Institut, Villigen, Switzerland. Part of the simulations were undertaken on the VIKING cluster, which is a high-performance compute facility provided by the University of York. We kindly acknowledge Anja Weber from PSI for preparation of substrates with marker structures. A.B. and Jo Verbeeck acknowledge funding through FWO Project No. G093417N (“Compressed sensing enabling low dose imaging in transmission electron microscopy”) from the Flanders Research Fund. Jo Verbeeck acknowledges funding from the European Union’s Horizon 2020 research and innovation program under Grant Agreement No. 823717 – ESTEEM3. S.S. acknowledges ETH Zurich Post-Doctoral fellowship and Marie Curie actions for people COFUND program.; esteem3JRA; esteem3reported | Approved | Most recent IF: 3.7; 2020 IF: 3.836 | ||
Call Number | EMAT @ emat @c:irua:174273 | Serial | 6669 | ||
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Author | Bacaksiz, C.; Šabani, D.; Menezes, R.M.; Milošević, M.V. | ||||
Title | Distinctive magnetic properties of CrI3 and CrBr3 monolayers caused by spin-orbit coupling | Type | A1 Journal article | ||
Year | 2021 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
Volume | 103 | Issue | 12 | Pages | 125418 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | After the discovery of magnetism in monolayer CrI3, the magnetic properties of different 2D materials from the chromium-trihalide family are intuitively assumed to be similar, yielding magnetic anisotropy from the spin-orbit coupling on halide ligands. Here we reveal significant differences between the CrI3 and CrBr3 magnetic monolayers in their magnetic anisotropy, resulting Curie temperature, hysteresis in external magnetic field, and evolution of magnetism with strain, all predominantly attributed to distinctly different interplay of atomic contributions to spin-orbit coupling in two materials. | ||||
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Language | Wos | 000646179300003 | Publication Date | 2021-03-17 | |
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ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 18 | Open Access | OpenAccess |
Notes | Fonds Wetenschappelijk Onderzoek; Universiteit Antwerpen; | Approved | Most recent IF: 3.836 | ||
Call Number | CMT @ cmt @c:irua:177506 | Serial | 6756 | ||
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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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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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