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Charge disproportionation and spin ordering in LiVO and NaVO: a distributed moment point of view
Claudio Garcia, Ilteris K. Turan, Jerome Jackson +3
The effects of charge disproportionation between V and V on the exchange interactions and related magnetic, electronic and optical properties are studied in LiVO$…
Direct link between disorder, mobility and magnetoresistance in topological semimetals
Jocienne N. Nelson, Anthony D. Rice, Chase Brooks +7
The extent to which disorder influences the properties of topological semimetals remains an open question and is relevant to both the understanding of topological states and the us…
Sensitivity of the MnTe valence band to orientation of magnetic moments
Paulo E. Faria Junior, Koen A. de Mare, Klaus Zollner +3
An effective model of the hexagonal (NiAs-structure) manganese telluride valence band in the vicinity of the A-point of the Brillouin zone is derived. It is shown that while for th…
Real space representation of the quasiparticle self-consistent self-energy and its application to defect calculations
Ozan Dernek, Dmitry Skachkov, Walter R. L. Lambrecht +1
The quasiparticle self-consistent QS approach incorporates the corrections of the quasiparticle energies from their Kohn-Sham density functional theory (DFT) eigenvalues by mea…
Excitons in Bulk and Layered Chromium Tri-Halides: From Frenkel to the Wannier-Mott Limit
Swagata Acharya, Dimitar Pashov, Alexander N. Rudenko +3
Excitons with large binding energies 2-3 eV in CrX are historically characterized as being localized (Frenkel) excitons that emerge from the atomic transitions…
Dynamic Symmetry Breaking and Spin Splitting in Metal Halide Perovskites
Scott McKechnie, Jarvist M. Frost, Dimitar Pashov +3
Metal halide perovskites exhibit a materials physics that is distinct from traditional inorganic and organic semiconductors. While materials such as CH3NH3PbI3 are non-magnetic, th…
A photon ratchet route to high-efficiency hybrid halide perovskite intermediate band solar cells
Jarvist M. Frost, Pooya Azarhoosh, Scott McKechnie +2
The spin-split indirect bandgap in hybrid-halide perovskites provides a momentum-space realisation of a photon-ratchet intermediate band. Excited electrons thermalise to recombinat…
Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells
Pooya Azarhoosh, Jarvist M. Frost, Scott McKechnie +2
The hybrid perovskite CH3NH3PbI3 (MAPI) exhibits long minority-carrier lifetimes and diffusion lengths. We show that slow recombination originates from a spin-split indirect-gap. L…
Theory of spin loss at metallic interfaces
K. D. Belashchenko, Alexey A. Kovalev, M. van Schilfgaarde
Interfacial spin-flip scattering plays an important role in magnetoelectronic devices. Spin loss at metallic interfaces is usually quantified by matching the magnetoresistance data…
Band-filling effect on magnetic anisotropy using a Green's function method
Liqin Ke, Mark van Schilfgaarde
We use an analytical model to describe the magnetocrystalline anisotropy energy (MAE) in solids as a function of band filling. The MAE is evaluated in second-order perturbation the…
Atomistic origins of high-performance in hybrid halide perovskite solar cells
Jarvist M. Frost, Keith T. Butler, Federico Brivio +3
The performance of organometallic perovskite solar cells has rapidly surpassed that of both conventional dye-sensitised and organic photovoltaics. High power conversion efficiency…
Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers
Federico Brivio, Keith T. Butler, Aron Walsh +1
Solar cells based on a light absorbing layer of the organometal halide perovskite CHNHPbI have recently reached 15% conversion efficiency, though how these materials wo…
Effects of alloying and strain on the magnetic properties of FeN
Liqin Ke, Kirill D. Belashchenko, Mark van Schilfgaarde +2
The electronic structure and magnetic properties of pure and doped {FeN} systems have been studied in the local-density (LDA) and quasiparticle self-consistent {\emph{GW…
Spin excitations in KFeSe: linear response approach
Liqin Ke, Mark van Schilfgaarde, Vladimir Antropov
Using \emph{ab initio} linear response techniques we calculate spin wave spectra in KFeSe, and find it to be in excellent agreement with a recent experiment. Th…
Doping-induced metallicity and coexistence of magnetic subsystems in {KFeSe}
Liqin Ke, Mark van Schilfgaarde, Vladimir Antropov
Electronic structure calculations are used to analyze the electronic and magnetic properties in {KFeSe}. Fe atoms can be divided into two distinct groups. The $…
Effect of electron correlations on (001) Fe/MgO interfaces
Sergey V. Faleev, Oleg N. Mryasov, Mark van Schilfgaarde
We developed a parametrization of transmission probability that reliably captures essential elements of the tunneling process in magnetic tunnel junctions. The electronic structure…
Low Energy, Coherent, Stoner-like Excitations in CaFeAs
L. Ke, M. van Schilfgaarde, J. J. Pulikkotil +2
Using linear-response density-functional theory, magnetic excitations in the striped phase of CaFeAs are studied as a function of local moment amplitude. We find a new…
First-principles analysis of spin-disorder resistivity of Fe and Ni
A. L. Wysocki, R. F. Sabirianov, M. van Schilfgaarde +1
Spin-disorder resistivity of Fe and Ni and its temperature dependence are analyzed using noncollinear density functional calculations within the supercell method. Different models…
Prediction of large linear-in-k spin splitting for holes in the 2D GaAs/AlAs system
Jun-Wei Luo, Athanasios N. Chantis, Mark van Schilfgaarde +2
The spin-orbit interaction generally leads to spin splitting (SS) of electron and hole energy states in solids, a splitting that is characterized by a scaling with the wavevector $…
Impact ionization rates for Si, GaAs, InAs, ZnS, and GaN in the approximation
Takao Kotani, Mark van Schilfgaarde
We present first-principles calculations of the impact ionization rate (IIR) in the approximation (A) for semiconductors. The IIR is calculated from the quasiparticle (QP)…
Competition between antiferromagnetic instability and frustrations in Fe-Se
J. J. Pulikkotil, L. Ke, M. van Schilfgaarde +2
Using linear-response density-functional theory, we obtain the magnetic interactions in the several iron pnictides. The ground state has been found to be non-collinear in FeSe, wit…
Adequacy of Approximations in GW Theory
M. van Schilfgaarde, T. Kotani, S. Faleev
We use an all-electron implementation of the GW approximation to analyze several possible sources of error in the theory and its implementation. Among these are convergence in the…
All-electron GW calculation based on the LAPW method: application to wurtzite ZnO
Manabu Usuda, Noriaki Hamada, Takao Kotani +1
We present a new, all-electron implementation of the GW approximation and apply it to wurtzite ZnO. Eigenfunctions computed in the local-density approximation (LDA) by the full-pot…
All-electron GW approximation with the mixed basis expansion based on the full-potential LMTO method
Takao Kotani, Mark van Schilfgaarde
We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynam…