113 citations · 840 across the 25 of their papers we have counts for
19 papers · 1 filter
Ultrafast electron crystallography reveals the atomic pathway of a light-driven correlated insulator-to-metal transition
Arthur Niedermayr, Hongyi Xu, Chin Shen Ong +9
Ultrafast phase transitions in correlated materials are often inferred from selected diffraction peak intensities or diffraction peak displacements, leaving the underlying three-di…
Theory of x-ray absorption spectroscopy for ferrites
Felix Sorgenfrei, Mébarek Alouani, Johan Schött +3
The theoretical calculation of the interaction of electromagnetic radiation with matter remains a challenging problem for contemporary electronic structure methods, i…
Magnetism in AV3Sb5 (Cs, Rb, K): Origin and Consequences for the Strongly Correlated Phases
Md. Nur Hasan, Ritadip Bharati, Johan Hellsvik +10
The V-based kagome systems AV3Sb5 (A = Cs, Rb and K) are unique by virtue of the intricate interplay of non-trivial electronic structure, topology and intriguing fermiology, render…
Dynamical correlations in single-layer CrI
Yaroslav O. Kvashnin, Alexander N. Rudenko, Patrik Thunström +2
Chromium triiodide is an intrinsically magnetic van der Waals material down to the single-layer limit. Here, we provide a first-principles description of finite-temperature magneti…
Heisenberg and anisotropic exchange interactions in magnetic materials with correlated electronic structure and significant spin-orbit coupling
Vladislav Borisov, Yaroslav O. Kvashnin, Nikolaos Ntallis +8
The Dzyaloshinskii-Moriya (DM) interaction, as well as symmetric anisotropic exchange, are important ingredients for stabilizing topologically non-trivial magnetic textures, such a…
Topology of SmB determined by dynamical mean field theory
Patrik Thunström, Karsten Held
Whether SmB6 is a topological insulator remains hotly debated. Our density functional theory plus dynamical mean field theory calculations are in excellent agreement with a large r…
Doping induced site-selective Mott insulating phase in LaFeO
S. Jana, S. K. Panda, D. Phuyal +17
Tailoring transport properties of strongly correlated electron systems in a controlled fashion counts among the dreams of materials scientists. In copper oxides, varying the carrie…
The AbinitioDA Project v1.0: Non-local correlations beyond and susceptibilities within dynamical mean-field theory
Anna Galler, Patrik Thunström, Josef Kaufmann +3
The ab initio extension of the dynamical vertex approximation (DA) method allows for realistic materials calculations that include non-local correlations beyond and dynamic…
Towards ab initio calculations with the dynamical vertex approximation
A. Galler, J. Kaufmann, P. Gunacker +3
While key effects of the many-body problem---such as Kondo and Mott physics---can be understood in terms of on-site correlations, non-local fluctuations of charge, spin, and pairin…
Dynamical correlations in the electronic structure of BiFeO, as revealed by dynamical mean field theory
Souvik Paul, Diana Iusan, P. Thunstrom +6
Using local density approximation plus dynamical mean-field theory (LDA+DMFT), we have computed the valence band photoelectron spectra of highly popular multiferroic BiFeO. W…
Ab initio dynamical vertex approximation
Anna Galler, Patrik Thunström, Patrik Gunacker +2
Diagrammatic extensions of dynamical mean field theory (DMFT) such as the dynamical vertex approximation (DA) allow us to include non-local correlations beyond DMFT on all lengt…
Non-perturbative landscape of the Mott-Hubbard transition: Multiple divergence lines around the critical endpoint
T. Schäfer, S. Ciuchi, M. Wallerberger +5
We analyze the highly non-perturbative regime surrounding the Mott-Hubbard metal-to-insulator transition (MIT) by means of dynamical mean field theory calculations at the two-parti…
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…
Efficient implementation of the parquet equations -- role of the reducible vertex function and its kernel approximation
Gang Li, Nils Wentzell, Petra Pudleiner +2
We present an efficient implementation of the parquet formalism which respects the asymptotic structure of the vertex functions at both single- and two-particle levels in momentum-…
Identifying the electronic character and role of the Mn states in the valence band of (Ga,Mn)As
J. Fujii, B. R. Salles, M. Sperl +21
We report high-resolution hard x-ray photoemission spectroscopy results on (Ga,Mn)As films as a function of Mn doping. Supported by theoretical calculations we identify, over the e…
Correlated electronic structure and chemical bonding of Ce pnictides and gamma-Ce
Mikhail S. Litsarev, Igor Di Marco, Patrik Thunstrom +1
We present calculated spectral properties and lattice parameters for cerium pnictides (CeN, CeP, CeAs, CeSb, CeBi) and gamma-Ce, within the LDA/GGA+DMFT (local density approximatio…
Electron correlations in MnGaAs as seen by resonant electron spectroscopy and dynamical mean field theory
I. Di Marco, P. Thunström, M. I. Katsnelson +5
After two decades from the discovery of ferromagnetism in Mn-doped GaAs, its origin is still debated, and many doubts are related to the electronic structure. Here we report an exp…
Electronic entanglement in late transition metal oxides
Patrik Thunström, Igor Di Marco, Olle Eriksson
Here we present a study of the entanglement in the electronic structure of the late transition metal monoxides - MnO, FeO, CoO, and NiO - obtained by means of density-functional th…
Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method: methodology and applications
O. Grånäs, I. Di Marco, P. Thunström +4
Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a…