Related papers: Ruthenium-Europium configuration in the Eu2Ru2O7 p…
We carry out a systematic study of the electronic and magnetic structure of the ambient-pressure bilayer La$_3$Ni$_2$O$_7$. Employing the hybrid exchange-correlation functional, we show that the exchange-correlation pushes the bonding…
The influence of electronic structure evolution upon pressure on the temperature dependencies of electrical resistivity of pure Np, Pu, Am, and Cm metals have been investigated within coherent potential approximation (CPA) for many-bands…
In this work, the structural, optical, and electronic properties of rare-earth perovskites of the general formula RCrO3, where R represents the rare-earth Gd, Tb, Dy, Ho, Er, and Tm, have been studied in detail. These compounds were…
We report on the electron spin resonance (ESR) of Eu$^{2+}$ in Eu$T_{2}$P$_{2}$ ($T$=Mn, Zn, Cd) single crystals. The temperature dependencies of ESR linewidth and resonance shift show a similar behaviour when approaching the Eu-ordered…
Resonant elastic X-ray scattering (REXS) at the Eu $M_5$ edge reveals an antiferromagnetic structure in layered EuCd$_2$Sb$_2$ at temperatures below $T_\textrm{N}$ = 7.4 K with a magnetic propagation vector of $(0,0,1/2)$ and spins in the…
Pyrochlore oxides with chemical formula of A2B2O7 exhibit a diverse range of electronic properties as a representative family of quantum materials. These properties mostly stem from strong electron correlations at the transition metal B…
The chemical potential of the electron gas on a two-dimensional recttangular lattice is determined.An approximate expression for exp(-mu/T) is obtained,and its second order approximation is discussed to some extent.This result will find…
We demonstrate the application of orbital k-space tomography for the analysis of the bonding occurring at metal-organic interfaces. Using angle-resolved photoelectron spectroscopy (ARPES), we probe the spatial structure of the highest…
The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the…
The magnetic interactions of the two electrons in helium-like ions are studied in detail within the framework of Relativistic Schroedinger Theory (RST). The general results are used to compute the ground-state interaction energy of some…
First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…
Several doped 6H hexagonal ruthenates, having the general formula Ba3MRu2O9, have been studied over a significant period of time in order to understand the unusual magnetism of ruthenium metal. However, among them, the M=Fe compound appears…
Lithium-rich complex transition-metal oxides Li$_2$MoO$_3$, Li$_2$RuO$_3$, Li$_3$RuO$_4$, Li$_3$NbO$_4$, Li$_5$FeO$_4$, Li$_5$MnO$_4$ and their derivatives are of interest for high-capacity battery electrodes. Here, we report a…
Electronic and magnetic properties of molybdenum pyrochlores A2Mo2O7 are studied by the fully relativistic density-functional theory plus on-site repulsion (U) method, with focusing on the spin-glass insulating material Y2Mo2O7. We find…
The electronic structure of the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ O/Cu(001) system has been calculated using locally self-consistent, real space multiple scattering technique based on first principles. Oxygen atoms are found to perturb…
An underestimation of the fundamental band gap values by the density functional theory within the local density approximation and associated approaches is a well-known challenge of ab-initio electronic structure computations. Motivated by…
The crystal growth procedure and luminescence properties of pure and Eu$^{2+}$-doped BaBrI and SrBrI crystals are reported. Emission and excitation spectra were recorded under ultraviolet and vacuum ultraviolet excitations. The energy of…
The energy spectrum of an electron confined to an arbitrary surface of revolution in an external magnetic field, parallel to the symmetry axis, is studied analitycally and numerically. The problem is reduced via conformal mapping to one on…
The crystal structures of ANb$_3$Br$_7$S (A = Rb and Cs) have been refined by single crystal X-ray diffraction, and are found to form highly anisotropic materials based on chains of the triangular Nb$_3$ cluster core. The Nb$_3$ cluster…
The $f$-$d$ magnetic exchange interaction is considered to be a key ingredient for many exotic topological phases in pyrochlore iridates. Here, we have investigated the evolution of structural, magnetic and electronic properties in doped…