Related papers: Electronic structure and Magnetism in BaMn$_2$As$_…
We report a series of electronic structure calculations for CrN using different exchange correlation potentials: PBE, LDA+$U$, the Tran-Blaha modified Becke-Johnson, and hybrid functionals. In every case, our calculations show that the…
BaNi$_2$As$_2$, with a first order phase transition around 131 K, is studied by the angle-resolved photoemission spectroscopy. The measured electronic structure is compared to the local density approximation calculations, revealing similar…
Electronic structure and magnetic properties for iron deficient TlFe$_{2-x}$Se$_2$ compounds are studied by first-principles calculations. We find that for the case of $x=0.5$ with a Fe-vacancy ordered orthorhombic superstructure, the…
We have studied the electronic and magnetic structures of the ternary iron arsenides AFe$_2$As$_2$ (A = Ba, Ca, or Sr) using the first-principles density functional theory. The ground states of these compounds are in a collinear…
In this work, we present a comparative first principles study of mechanical properties, electronic structure, phonon dispersion relation, electron-phonon coupling and magnetism in three isostructural superconductors, namely, ThFeAsN,…
Co$_3$Sn$_2$S$_2$ is a magnetic Weyl semimetal, in which ferromagnetic ordering at 177K is predicted to stabilize Weyl points. We perform temperature and spatial dependent angle--resolved photoemission spectroscopy measurements through the…
We report density functional calculations of electronic structure and magnetic properties of ternary iron chalcogenide TlFe$_{2}$Se$_{2}$, which occurs in the ThCr$_{2}$Si$_{2}$ structure and discuss the results in relation to the…
Superconductors without inversion symmetry in their crystal structure are known to exhibit unconventional properties. Recently, based on the measured temperature dependence of the magnetic field penetration depth, superconductivity in…
Results of crystallographic refinement, the relationship between electron counts and structural stability, and magnetic characterization of YT$_x$Ge$_2$ (T= Cr, Mn, Fe, Co, and Ni) prepared using the arc melting method are presented. These…
The electronic band structures of the new superconducting (with T_c up to 7.7K) ternary silicides M(A_{0.5}Si_{0.5})_2 (M= Ca, Sr, Ba; A= Al, Ga) in the AlB_2-type structure have been investigated using the full-potential LMTO method. The…
Antiferromagnetic EuM$_{2}$Pn$_{2}$ compounds, where M is a metal element and Pn is a pnictogen element, have been recognized as candidates for realizing a topologically nontrivial electronic structure. In this paper, we focus on…
The Ce$_2$Fe$_{17}$ intermetallic compound has been studied intensely for several decades; its low-temperature state is reported experimentally either as ferromagnetic or antiferromagnetic by different authors, with a measured ordering…
By means of density functional theory the electronic structure of the MgB2 superconductor was characterised and compared with that of the related iso-structural systems: AlB2, ZrB2, NbB2, and TaB2. Using the full-potential linearized…
New materials are currently sought for use in spintronics applications. Ferromagnetic materials with half metallic properties are valuable in this respect. Here we present the electronic structure and magnetic properties of binary compounds…
We investigate the electronic structure of BaIrO3, an interesting compound exhibiting charge density wave transition in its insulating phase and ferromagnetic transition at the same temperature, using full potential linearized augmented…
The electronic structures of SmX (X=N, P, As, Sb, Bi, O, S, Se, Te, Po)compounds are calculated using the self-interaction corrected local-spin density approximation. The Sm ion is described with either five or six localized $f$-electrons…
Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…
We have investigated the magnetic properties of a non-symmorphic correlated material, TbAgSb2. It consists of a quasi-two-dimensional structure of Sb atoms which hosts topologically non-trivial fermions. We prepared high quality single…
A bulk diluted magnetic semiconductor was found in the K and Mn co-doped BaCd2As2 system. Different from recently reported tetragonal ThCr2Si2-structured II-II-V based(Ba,K)(Zn,Mn)2As2, the Ba1-yKyCd2-xMnxAs2 system has a hexagonal…
The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were…