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Using electronic structure calculations based on density functional theory, we predict and study the structural, mechanical, electronic, magnetic and transport properties of a new full Heusler chalcogenide, namely, Fe$_2$CrTe, both in bulk…
A heavy-fermion paramagnet UTe$_2$ has been a strong candidate for a spin-triplet superconductor. Experiments on UTe$_2$ under pressure have been vigorously conducted, and rich phase diagrams have been suggested. Multiple superconducting…
Obtaining the electronic structure of the newly discovered iron-based superconductors is the key to understanding the mechanism of their high-temperature superconductivity. We used angle-resolved photoemission spectroscopy (ARPES) to make…
We report the synthesis, structure and physical properties of a new quaternary nitride LaCr$_2$Ge$_2$N. The compound crystallizes in the CeCr$_2$Si$_2$C-type structure (P4/mmm), featuring distinctive Cr$_2$N square sheets within…
In this study, we employed first-principles density functional theory (DFT) calculations within the GGA+U framework to explore the electronic and magnetic properties of CrSb2 under varying hydrostatic pressures. CrSb2 exhibits…
The electronic structure of ThRu2Si2 was studied by angle-resolved photoelectron spectroscopy (ARPES) with incident photon energies of hn=655-745 eV. Detailed band structure and the three-dimensional shapes of Fermi surfaces were derived…
In order to investigate the electronic properties of the semiconducting van der Waals ferromagnet Cr$_2$Ge$_2$Te$_6$ (CGT), where ferromagnetic layers are bonded through van der Waals forces, we have performed angle-resolved photoemission…
We present a theory for electronic and magneto-optical properties of n-type In(1-x)Mn(x)As magnetic alloy semiconductors in a high magnetic field, B. We use an 8-band Pidgeon-Brown model generalized to include the wavevector (Kz) dependence…
Exploring the physics of low-dimensional spin systems and their pressure-driven electronic and magnetic transitions are thriving research field in modern condensed matter physics. In this context, recently antiferromagnetic Cr-based…
Chromium dioxide CrO$_2$ belongs to a class of materials called ferromagnetic half-metals, whose peculiar aspect is to act as a metal in one spin orientation and as semiconductor or insulator in the opposite one. Despite numerous…
The electronic structure in the vicinity of the 1-heptagonal and 1-pentagonal defects in the carbon graphene plane is investigated. Using a continuum gauge field-theory model the local density of states around the Fermi energy is calculated…
We apply a method that combines the tight-binding approximation and the Lowdin down-folding procedure to evaluate the electronic band structure of the newly discovered pressure-induced superconductor CrAs. By integrating out all low-lying…
The superconductor UCoGe is analyzed with electronic structure calculations using Linearized Augmented Plane Wave method based on Density Functional Theory. Ferromagnetic and antiferromagnetic calculations with and without correlations (via…
First principles FLAPW-GGA method was used for the comparative study of the structural and electronic properties of three related tetragonal ThCr2Si2-type phases KFe2Ch2, where Ch are S, Se, and Te. The main trends in electronic bands,…
We present an in-depth analysis of MnRuAs, a compound crystallizing in the P$\bar{6}$2m symmetry with a distorted kagome lattice, revealing its distinctive structural, magnetic, and electronic properties through state-of-the-art ab initio…
We report a comprehensive study on the electronic transport properties of SrZn2Ge2 single crystals. The electrical resistivity of the compound exhibits metallic behavior, following a T^2 dependence below 35 K, consistent with the Fermi…
Locally noncentrosymmetric structures in crystals are attracting much attention owing to emergent phenomena associated with the sublattice degree of freedom. The newly discovered heavy fermion superconductor CeRh$_2$As$_2$ is considered to…
We use angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) calculations to study the electronic structure of CaFe$_2$As$_2$ in previously unexplored collapsed tetragonal (CT) phase. This unusual phase of…
Electronic structure calculations of the Verwey ground state of magnetite, Fe3O4, using density functional theory with treatment of on-site Coulomb interactions (DFT+U scheme) are reported. These calculations use the recently-published…
We report the physical properties and electronic structure calculations of a layered chromium oxypnictide, Sr$_2$Cr$_3$As$_2$O$_2$, which crystallizes in a Sr$_2$Mn$_3$As$_2$O$_2$-type structure containing both CrO$_2$ planes and…