Related papers: mechanical properties of CaFe2As2 ab-initio study
A novel self-consistent implementation of Hedin's GW perturbation theory is introduced. This finite-temperature method uses Hartree-Fock wave functions to represent Green's function. GW equations are solved with full potential linear…
In this study, we investigate the electronic, optical, thermoelectric, and thermodynamic properties of Ca(InP)2 through comprehensive theoretical calculations Ca(InP)2 is a compound with promising applications in materials science and…
We present calculations of structural and magnetic properties of the iron-pnictide superconductor LaFeAsO including electron-electron correlations. For this purpose we apply a fully charge self-consistent combination of Density-Functional…
We present detailed electronic structure calculations for CaFe2As2. We investigate in particular the `collapsed' tetragonal and orthorhombic regions of the temperature-pressure phase diagram and find properties that distinguish CaFe2As2…
We present theoretical study of relative stability as well as of the magnetic and electronic properties of AgF2 and CuF2, in two related structural forms: orthorhombic (ambient pressure form of AgF2) and monoclinic (ambient pressure form of…
With the help of first principles calculation method based on the density functional theory we have investigated the structural, elastic, mechanical properties and Debye temperature of Fe2ScM (M = P and As) compounds under pressure up to 60…
The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DFT). We used the full-potential linearized augmented plane…
From first principles calculations we unravel surprisingly strong interactions between arsenic ions in iron-pnictides, the strength of which is controlled by the Fe-spin state. Reducing the Fe-magnetic moment, weakens the Fe-As bonding, and…
Using first-principles electronic structure calculations based on density functional theory (DFT), we investigate the structural, electronic and magnetic properties of the layered ternary manganese tellurides: AMnTe2 (A = K, Rb, and Cs).…
In this work we reported the structural and electronic properties of the Heusler compound Co2FeGe using the AKAI-KKR code under the GGA approximation. We established that this material presents not only magnetic character but also has a…
Electrical resistivity under high pressure have been measured on nominally pure SrFe2As2 up to 14 GPa. The resistivity drop appeared with increasing pressure, and we clearly observed zero resistivity. The maximum of superconducting…
The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…
A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$ is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set.…
The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO$_3$, SrFe$_{12}$O$_{19}$ and SrCoTiFe$_{10}$O$_{19}$) are studied using the density functional theory (DFT) methods.…
Ab initio molecular dynamics (AIMD) simulations employing density functional theory (DFT) and plane waves are routinely carried out using density functionals at the level of Generalized Gradient Approximation (GGA). AIMD simulations…
We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of…
The parent compounds of the recently discovered iron-arsenic (pnictide) high temperature superconductors transition into an intriguing spin density wave (SDW) phase at low temperatures. Progress in understanding this SDW state has been…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
The structural, electrical, optical, and mechanical characteristics of the lead-free halide double perovskites Cs2NaTlX6 X = F, Cl, Br are calculated by utilizing PBE functional within generalized gradient approximation GGA under the…
The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…