1.8k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- University of Colorado BoulderUS112 papers
- Colorado School of MinesUS59 papers
- King's College LondonGB30 papers
- Lawrence Berkeley National LaboratoryUS28 papers
- Fudan UniversityCN17 papers
- Radboud University NijmegenNL15 papers
- Stanford UniversityUS15 papers
- University of MinnesotaUS15 papers
- University of California, BerkeleyUS14 papers
- Colorado State UniversityUS13 papers
- North Carolina State UniversityUS12 papers
- Princeton UniversityUS12 papers
20 papers · 1 filter
Giant exchange splitting in the electronic structure of A-type 2D antiferromagnet CrSBr
Matthew D. Watson, Swagata Acharya, James E. Nunn +6
We present the evolution of the electronic structure of CrSBr from its antiferromagnetic ground state to the paramagnetic phase above T_N=132 K, in both experiment and theory. Low…
Paramagnetic Electronic Structure of CrSBr: Comparison between Ab Initio GW Theory and Angle-Resolved Photoemission Spectroscopy
Marco Bianchi, Swagata Acharya, Florian Dirnberger +9
We explore the electronic structure of paramagnetic CrSBr by comparative first principles calculations and angle-resolved photoemission spectroscopy. We theoretically approximate t…
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…
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…
Electronic Structure of Chromium Trihalides beyond Density Functional Theory
Swagata Acharya, Dimitar Pashov, Brian Cunningham +5
We explore the electronic band structure of free standing monolayers of chromium trihalides, CrX\textsubscript{3}{, X= Cl, Br, I}, within an advanced \emph{ab-initio} theoretical a…
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…
Electronic structure correspondence of singlet-triplet scale separation in strained Sr2RuO4
Swagata Acharya, Dimitar Pashov, Elena Chachkarova +2
At a temperature of roughly 1\,K, \ce{Sr2RuO4} undergoes a transition from a normal Fermi liquid to a superconducting phase. Even while the former is relatively simple and well und…
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…
Controlling T through band structure and correlation engineering in collapsed and uncollapsed phases of iron arsenides
Swagata Acharya, Dimitar Pashov, Francois Jamet +1
Recent observations of selective emergence (suppression) of superconductivity in the uncollapsed (collapsed) tetragonal phase of LaFeAs has rekindled interest in understand…
Interplay between band structure and Hund's correlation to increase T in FeSe
Swagata Acharya, Dimitar Pashov, Francois Jamet +1
FeSe is classed as a Hund's metal, with a multiplicity of bands near the Fermi level. Correlations in Hund's metals mostly originate from the exchange parameter \emph{J}, which…
Possible phonon-induced electronic bi-stability in VO for ultrafast memory at room temperature
Cédric Weber, Swagata Acharya, Brian Cunningham +9
VO is a model material system which exhibits a metal to insulator transition at 67C. This holds potential for future ultrafast switching in memory devices, but typica…
First-principles Study on the Magnetic Interactions in Honeycomb Na2IrO3
Y. S. Hou, J. H. Yang, H. J. Xiang +1
Honeycomb iridate Na2IrO3, a Jeff=1/2 magnet, is a potential platform for realizing the quantum spin liquid. Many experiments have shown that its magnetic ground state has a zigzag…
Critical role of electronic correlations in determining crystal structure of transition metal compounds
Nicola Lanatà, Tsung-Han Lee, Yong-Xin Yao +2
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds.…
Strong Dzyaloshinskii-Moriya Interaction and Origin of Ferroelectricity in Cu2OSeO3
J. H. Yang, Z. L. Li, X. Z. Lu +4
By performing density functional calculations, we investigate the origin of the skyrmion state and ferroelectricity in Cu2OSeO3. We find that the Dzyaloshinskii-Moriya interactions…
Predicting the Spin-Lattice Order of Frustrated Systems from First-Principles
H. J. Xiang, E. J. Kan, Su-Huai Wei +2
A novel general method of describing the spin-lattice interactions in magnetic solids was proposed in terms of first principles calculations. The spin exchange and Dzyaloshinskii-M…
Single-ion anisotropy, Dzyaloshinskii-Moriya interaction and negative magnetoresistance of the spin-1/2 pyrochlores R2V2O7
H. J. Xiang, E. J. Kan, M. -H. Whangbo +3
The electronic and magnetic properties of spin-1/2 pyrochlores R2V2O7 were investigated on the basis of density-functional calculations. Contrary to the common belief, the spin-1/2…
Chemical trend of exchange couplings in diluted magnetic II-VI semiconductors
T. Chanier, F. Virot, R. Hayn
We have calculated the chemical trend of magnetic exchange parameters (, , and ) of Zn-based II-VI semiconductors ZnA (A=O, S, Se, and Te) doped with Co or Mn. We…
LDA+DMFT implemented with the pseudopotential plane-wave approach
G. Trimarchi, I. Leonov, N. Binggeli +2
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic…
Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials
Dm. Korotin, A. V. Kozhevnikov, S. L. Skornyakov +4
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials.…
Origin of room-temperature ferromagnetism in Mn doped semiconducting CdGeP2
Priya Mahadevan, Alex Zunger
CdGeP2 chalcopyrites doped with Mn have been recently found to exhibit room temperature ferromagnetism. Isovalent substitution of the Cd site is expected, however, to create antife…