Related papers: First principles modelling of magnesium titanium h…
In order to shed light on the second harmonic generation (SHG) of new 2-D systems, first principles methods are used to calculate the second order susceptibility \chi(2) for different types of layered alloys such as monolayers of transition…
The electronic structure and chemical bonding in reactively magnetron sputtered ZrHx (x=0.15, 0.30, 1.16) thin films with oxygen content as low as 0.2 at% are investigated by 4d valence band, shallow 4p core-level and 3d core-level X-ray…
Sharp magnetization switching and large magnetoresistance were previously discovered in single crystals of 2H-Fe$_x$TaS$_2$ and attributed to the Fe superstructure and its defects. We report similar sharp switching in 1T-Fe$_x$TiS$_2$…
The actinide elemental metals are scare, often toxic and radio active, causing challenges for both experiments and theory while offering fascinating physics. For practical purposes they are the prevalent building blocks for materials where…
Titanium (Ti) is an adhesion and contact metal commonly used in nanoelectronics and two-dimensional (2D) materials research. However, when Ti is deposited on graphene (Gr), we obtain dramatically different film morphology depending on the…
Two-dimensional transition metal carbides and nitrides (MXenes) are a perspective group of materials with a broad palette of applications. Surface terminations are a product of the MXene preparation, and post-processing can also lead to…
Polarization-dependent x-ray absorption spectroscopy at the B 1s edge of single-crystalline Mg(x)Al(1-x)B(2) reveals a strongly anisotropic electronic structure near the Fermi energy. Comparing spectra for superconducting compounds (x=0.9,…
The first order magneto-structural transition ($T_t\simeq95$ K) and magnetocaloric effect in MnNiGe$_{0.9}$Ga$_{0.1}$ are studied via powder x-ray diffraction and magnetization measurements. Temperature dependent x-ray diffraction…
Controlling electronic population through chemical doping is one way to tip the balance between competing phases in materials with strong electronic correlations. Vanadium dioxide exhibits a first-order phase transition at around 338 K…
MAX phase family has been extended by the addition of late transition metals at the A-site with the expectation of diverse functional properties, such as magnetism and catalysis. Here, we present our systematic density functional…
The electronic density of state and optical properties of the SI methane hydrates with three different configurations are calculated by first-principle, including (abbreviated as cI, similarly hereinafter), each cage is fully filled with…
We theoretically investigate ultrafast and nonlinear optical properties of graphite thin films based on first-principles time-dependent density functional theory. We first calculate electron dynamics in a unit cell of graphite under a…
Using first-principles calculations based on a variational density functional perturbation theory, we investigate the lattice dynamics of solid solutions of barium and strontium titanates. Averaging the information available for the related…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
Fermi liquid characteristics for ferromagnetic ~manganites, A$_{1-x}$B$_x$MnO$_3$, are evaluated in the tight-binding approximation and compared with experimental data for the best studied region $x\simeq0.3$. The bandwidths change only…
The growing interest in tin-halide semiconductors for photovoltaic applications demands an in-depth knowledge of the fundamental properties of its constituents, starting from the smallest monomers entering the initial stages of formation.…
We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium…
In this work, a comprehensive first-principles investigation of the structural, hydrogen storage potential, electronic, elastic, mechanical, thermophysical, superconducting, and optical properties of Mg2TmH6 (Tm = Rh, Pd, Ir, Pt) hydrides…
The stability of ($R$, Zr)(Fe, Co, Ti)$_{12}$ with a ThMn$_{12}$ structure is investigated using first-principles calculations. We consider energetic competition with multiple phases that have the Th$_2$Zn$_{17}$ structure and the unary…
Inspired by recent experimental observations of hybrid topological states [Hossain et al. Nature 628, 527 (2024)], we predict hybrid-order topological insulators in 1H transition metal compounds (TMCs), where both second-order and…