116 citations · 1.2k across the 32 of their papers we have counts for
32 papers
Stacking of charge-density waves in 2H-NbSe bilayers
Fabrizio Cossu, Dhani Nafday, Krisztian Palotás +4
We employ ab-initio electronic structure calculations to investigate the charge-density waves and periodic lattice distortions in bilayer 2H-NbSe. We demonstrate that the verti…
Revisiting magnetic exchange interactions in transition metal doped BiSe using DFT+MFT
Sagar Sarkar, Shivalika Sharma, Igor Di Marco
Topological insulators doped with magnetic impurities has become a promising candidate for Quantum Anomalous Hall Effect (QAHE) in the dilute doping limit. The crucial factor in re…
Emergent half-metal with mixed structural order in (111)-oriented (LaMnO)|(SrMnO) superlattices
Fabrizio Cossu, Jùlio Alves Do Nascimento, Stuart A. Cavill +3
Using first-principles techniques, we study the structural, magnetic and electronic properties of (111)-oriented (LaMnO)(SrMnO) superlattices of varying…
Magnetism in AV3Sb5 (A = Cs, Rb, K): Complex Landscape of the Dynamical Magnetic Textures
Debjani Karmakar, Manuel Pereiro, Md. Nur Hasan +10
We have investigated the dynamical magnetic properties of the V-based kagome stibnite compounds by combining the ab-initio calculated magnetic parameters of a spin Hamiltonian like…
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…
Persistent half-metallic ferromagnetism in a (111)-oriented manganite superlattice
Fabrizio Cossu, Heung-Sik Kim, Biplab Sanyal +1
Heterostructures of mixed-valence manganites are still under intense scrutiny, due to the occurrence of exotic quantum phenomena linked to electronic correlation and interfacial co…
Element- and momentum-resolved electronic structure of the dilute magnetic semiconductor manganese doped gallium arsenide
Slavomír Nemšák, Mathias Gehlmann, Cheng-Tai Kuo +10
The dilute magnetic semiconductors have promise in spin-based electronics applications due to their potential for ferromagnetic order at room temperature, and various unique switch…
Exchange interactions of CaMnO3 in the bulk and at the surface
Samara Keshavarz, Yaroslav Kvashnin, Debora Rodrigues +7
In this work, we present electronic and magnetic properties of CaMnO3 (CMO) as obtained from ab initio calculations. We identify the preferable magnetic order by means of density f…
Electronic structure of (Ga,Mn)As revisited
J. Kanski, L. Ilver, K. Karlsson +4
The detailed nature of electronic states mediating ferromagnetic coupling in dilute magnetic semiconductors, specifically (Ga,Mn)As, has been an issue of long debate. Two confronti…
A new 2D monolayer BiXene, M2C (M=Mo, Tc, Os)
Weiwei Sun, Yunguo Li, Baotian Wang +5
Note this is a rather coarse version of our manuscript since uploading tex files are necessary (we are not willing to upload all tex files). The existence of BiXenes, a new family…
A comparison between methods of analytical continuation for bosonic functions
Johan Schött, Erik G. C. P. van Loon, Inka L. M. Locht +2
In this article we perform a critical assessment of different known methods for the analytical continuation of bosonic functions, namely the maximum entropy method, the non-negativ…
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…
Standard model of the rare-earths, analyzed from the Hubbard I approximation
I. L. M. Locht, Y. O. Kvashnin, D. C. M. Rodrigues +10
In this work we examine critically the electronic structure of the rare-earth elements by use of the so-called Hubbard I approximation. From the theoretical side all measured featu…
Electronic and Magnetic Properties of single Fe atoms on a CuN Surface; Effects of Electron Correlations
S. K. Panda, I. Di Marco, O. Grånäs +2
The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (L…
Analytic continuation by averaging Padé approximants
J. Schött, I. L. M. Locht, E. Lundin +3
The ill-posed analytic continuation problem for Green's functions and self-energies is investigated by revisiting the Padé approximants technique. We propose to remedy the well-kno…
Microscopic origin of Heisenberg and non-Heisenberg exchange interactions in ferromagnetic bcc Fe
Y. O. Kvashnin, R. Cardias, A. Szilva +6
By means of first principles calculations we investigate the nature of exchange coupling in ferromagnetic bcc Fe on a microscopic level. Analyzing the basic electronic structure re…
Electronic topological transition and non-collinear magnetism in compressed hcp Co
Y. O. Kvashnin, W. Sun, I. Di Marco +1
Recent experiments showed that Co undergoes a phase transition from ferromagnetic hcp phase to non-magnetic fcc one around 100 GPa. Since the transition is of first order, a certai…
Correlated electron behavior of metalorganic molecules: insights from density functional theory combined with many-body effects using exact diagonalization
Sumanta Bhandary, Malte Schüler, Patrik Thunström +5
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply dens…
Layer-resolved magnetic exchange interactions of surfaces of late 3d elements: effects of electronic correlations
S. Keshavarz, Y. O. Kvashnin, I. Di Marco +4
We present the results of an ab initio study of magnetic properties of Fe, Co and Ni surfaces. In particular, we discuss their electronic structure and magnetic exchange interactio…
Magnetism and electronic structure calculation of SmN
C. Morari, F. Beiuşeanu, I. Di Marco +4
The results of the electronic structure calculations performed on SmN by using the LDA+U method with and without including the spin-orbit coupling are presented. Within the LDA+U a…
Microscopic electronic configurations after ultrafast magnetization dynamics
I. L. M. Locht, I. Di Marco, S. Garnerone +2
We provide a model for the prediction of the electronic and magnetic configurations of ferromagnetic Fe after an ultrafast decrease or increase of magnetization. The model is based…
Momentum space anisotropy of electronic correlations in Fe and Ni - an analysis of magnetic Compton profiles
L. Chioncel, D. Benea, H. Ebert +2
The total and magnetically resolved Compton profiles are analyzed within the combined density functional and dynamical mean field theory for the transition metal elements Fe and Ni…
Electronic structure, cohesive properties and magnetism of SrRuO; a theoretical investigation
Oscar Grånäs, Igor di Marco, Olle Eriksson +2
We have performed an extensive test of the ability of density functional theory within several approximations for the exchange-correlation functional, local density approximation+H…
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…