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This study presents a comprehensive first-principles investigation of the optoelectronic and thermoelectric properties of aluminum antimonide (AlSb) in its cubic (F-43m) and hexagonal (P63mc) phases. Structural optimization was performed…

Structural and optoelectronic properties of {\alpha}, \{beta}, {\gamma} phases of calcium titanate are studied with the implementation of first-principles quantum-chemical calculations in the framework of DFT. When optimizing the geometry,…

The electronic bandstructure and the Fermi surfaces of ferromagnetic CeRh3B2 are calculated by using FLAPW and LSDA+U method. As assuming several kinds of the ground state to describe the 4f electronic state, we propose a fully orbital- and…

Angle-resolved photoelectron spectroscopy is used for a detailed study of the electronic structure of the topological insulator Bi2Se3. Nominally stoichiometric and calcium-doped samples were investigated. The pristine surface shows the…

Li2Pd3B is known to be superconducting, while the isotypical Li2Pt3B compound is not. Electronic structures of Li2Pd3B and Li2Pt3B have been calculated in order to obtain an insight into this surprising difference, through an analysis of…

The recently discovered layered Kagome metals of composition AV3Sb5 (A = K, Rb, Cs) exhibit a complex interplay among superconductivity, charge density wave order, topologically non-trivial electronic band structure and geometrical…

Here, we comprehensively investigate the atomic structures and electronic properties of different antiphase boundaries in III-V semiconductors with different orientations and stoichiometries, including {110}, {100}, {111}, {112} and {113}…

We present a study of the main bulk properties (susceptibility, magnetization, resistivity and specific heat) of CePt_3B_(1-x)Si-x, an alloying system that crystallizes in a noncentrosymmetric lattice, and derive the magnetic phase diagram.…

This work presents a detailed study of the electronic structure, phonon dispersion, Z2 invariant calculation, and Fermi surface of the newly discovered kagome superconductor CsV3Sb5, using density functional theory (DFT). The phonon…

The electronic properties of ABX3 (A = Cs, CH3NH3, NH2CHNH2; B = Sn, Pb; X = Cl, Br, I) type compounds in the cubic phase are systematically studied using the first-principles calculations. We find that these compounds have direct band gaps…

Combining GGA-plane wave approach as implemented into the VASP - 4.6.19 computer code with a slab model, we studied in detail the atomic and electronic structure of the LaMnO3 surfaces, in both cubic and orthorhombic phases. The results…

The work carried out first-principles calculations within the framework of density functional theory to study the structural stability of the CsSnI3 compound and the influence of phase transitions on their electronic and optical properties.…

We present ab initio local-density-functional electronic structure calculations for the (111) and (-1-1-1) surfaces of cubic BN. The energetically stable reconstructions, namely the N adatom, N3 triangle models on the (111), the (2x1),…

We study an electronic structure of CeRhSb$_{1-x}$Sn$_x$ system, which displays quantum critical transition from a Kondo insulator to a non-Fermi liquid at $x=0.13$. We provide ultraviolet photoelectron spectra of valence band obtained at…

Halide perovskites belong to an important family of semiconducting materials with unique electronic properties that enable a myriad of applications, especially in photovoltaics and optoelectronics. Their optical properties, including…

In this study, we synthesised a phosphonium-based ligand, trimethyl(tetradecyl)phosphonium bromide (TTP-Br), and employed it in the post-synthesis surface treatment of Cs-oleate-capped CsPbBr3 NCs. The photoluminescence quantum yield (PLQY)…

We study noncentrosymmetric superconductors with the tetrahedral $T_d$, tetragonal $C_{4v}$, and cubic point group $O$. The order parameter is computed self-consistently in the bulk and near a surface for several different singlet to…

Cesium based halide perovskites, such as CsPbI3 and CsSnI3, have emerged as exceptional candidates for next generation photovoltaic and optoelectronic technologies, but their practical application is limited by temperature dependent phase…

We performed Scanning Tunneling Microscopy and Spectroscopy (STM/STS) measurements to investigate the Zintl phase Eu$_5$In$_2$Sb$_6$, a non-symmorphic antiferromagnet. The theoretical prediction of a non-trivial Fermi surface topology…

We show the three-dimensional electronic structure of the Kondo lattice CeIn3 using soft x-ray angle resolved photoemission spectroscopy in the paramagnetic state. For the first time, we have directly observed the three-dimensional topology…