2.4k citations · 4.9k across the 35 of their papers we have counts for
39 papers
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$…
Current selects the helicity of a chiral phonon
Swagata Acharya, Jerome Jackson, Mark van Schilfgaarde
The emergence of spin-polarized electrons from nonmagnetic chiral molecules and crystals is called Chirality-induced spin selectivity (CISS). A chiral phonon of definite wavevector…
Chirality-induced spin selectivity as a nonequilibrium effect: a unified test of competing mechanisms
Swagata Acharya, Mark van Schilfgaarde
For two decades, the origin of Chirality-Induced Spin Selectivity (CISS), the spin polarization of electrons by nonmagnetic chiral systems without magnetic fields, has remained uns…
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…
Vertex dominated superconductivity in intercalated FeSe
Swagata Acharya, Mikhail I. Katsnelson, Mark van Schilfgaarde
Bulk FeSe becomes superconducting below 9\,K, but the critical temperature (T) is enhanced almost universally by a factor of 4-5 when it is intercalated with alkali ele…
A Theory for Colors of Strongly Correlated Electronic Systems
Swagata Acharya, Cedric Weber, Dimitar Pashov +3
Many strongly correlated transition metal insulators are colored, even though they have large fundamental band gaps and no quasi-particle excitations in the visible range. Why such…
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…
First principles vs second principles: Role of charge self-consistency in strongly correlated systems
Swagata Acharya, Dimitar Pashov, Alexander N. Rudenko +3
First principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or moderate. As the electronic correla…
Supercurrent decay in ballistic magnetic Josephson junctions
Hervé Ness, Ivan A. Sadovskyy, Andrey E. Antipov +2
We investigate transport properties of ballistic magnetic Josephson junctions and establish that suppression of supercurrent is an intrinsic property of the junctions, even in abse…
Disentangling the role of bond lengths and orbital symmetries in controlling in YBaCuO
Francois Jamet, Cedric Weber, Swagata Acharya +2
Optimally doped YBCO (YBaCuO) has a high critical temperature, at 92 K. It is largely believed that Cooper pairs form in YBCO and other cuprates because of spin f…
Role of nematicity in controlling spin fluctuations and superconducting Tc in bulk FeSe
Swagata Acharya, Dimitar Pashov, Mark van Schilfgaarde
FeSe undergoes a transition from a tetragonal to a slightly orthorhombic phase at 90\,K, and becomes a superconductor below 8\,K. The orthorhombic phase is sometimes called a nemat…
Metal-insulator transition in copper oxides induced by apex displacements
Swagata Acharya, Cedric Weber, Evgeny Plekhanov +3
High temperature superconductivity has been found in many kinds of compounds built from planes of Cu and O, separated by spacer layers. Understanding why critical temperatures are…
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…
Self-energies in itinerant magnets: A focus on Fe and Ni
L. Sponza, P. Pisanti, A. Vishina +6
We present a detailed study of local and non-local correlations in the electronic structure of elemental transition metals carried out by means of the Quasiparticle Self-consistent…
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…
High photon energy spectroscopy of NiO: experiment and theory
S. K. Panda, Banabir Pal, Suman Mandal +12
We have revisited the valence band electronic structure of NiO by means of hard x-ray photoemission spectroscopy (HAXPES) together with theoretical calculations using both the GW m…
First-principles treatment of Mott insulators: linearized QSGW+DMFT approach
Sangkook Choi, Andrey Kutepov, Kristjan Haule +2
The theoretical understanding of emergent phenomena in quantum materials is one of the greatest challenges in condensed matter physics. In contrast to simple materials such as nobl…
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…