Magnetic resonance experiments of increasing sophistication probe the structure and dynamics of solid-state materials, for example, to determine the arrangement of atoms in a lattice, the packing of units in a molecular crystal, or the structure of a defect site. There is a clear need for quantitative theoretical support for these experiments, particularly to link the observed spectrum to the u...

The electronic structure, linear and nonlinear optical properties have been calculated for CuInX2 (X = S, Se, Te) chalcopyrite-structure single crystals using the state-of-the-art full potential linear augmented plane wave (FP-LAPW) method. We present results for band structure, density of states, and imaginary part of the frequency-dependent linear and nonlinear optical susceptibilities. We fi...

The structural and electronic properties of the double perovskite Ba2MWO6 with M = Mg, Ni, Zn have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method by employing both the local density approximation (LDA) and the generalized gradient approximation (GGA), which are based on exchange–correlation energy optimization to calculate the total energy. Also we have u...

In this study, the energy loss near edge structure (ELNES) of carbon atoms in chair and tricycle conformers of hydrogenated graphene, namely 'graphane', has been calculated in the density functional theory using FP-LAPW method, and then, it has been compared with that of graphite and graphene. Using ELNES from chair conformer, the carbon K-edge was found to have a few main features including el...

The electronic structures, densities of states, Fermi surfaces and elastic properties of AB3 (A =La, Y; B =Pb, In, Tl) compounds are studied under pressure using the full-potential linear augmented plane wave (FP-LAPW) method within the local density approximation for the exchange-correlation functional and including spin-orbit coupling. Fermi surface topology changes are found for all the isos...

Cryoballoon pulmonary vein isolation (PVI) is effective in managing persistent atrial fibrillation (AF). Previous meta-analyses have shown that adding left (LA) roof and bottom lines using cryoballoon can improve the AF-free rates.1Jiang X. Liao J. Ling Z. et al.Adjunctive Left Atrial Posterior Wall Isolation Treating Fibrillation: Insight From a Large Secondary Analysis.JACC Clin Electrophysio...

We have investigated the electronic structure of rare-earth tetraborides, $\textrm{RB}_{4}$, using first-principle methods (DFT) implemented in Quantum Espresso (QE). In this article we studied heather-to neglected strong spin-orbit coupling (SOC) effects present these systems on system non-magnetic ground state. The calculations were done under GGA and GGA+SO approximations ultrasoft pseudopot...