Related papers: mechanical properties of CaFe2As2 ab-initio study

PbTaSe2 is a non-centrosymmetric topological semimetal. In this work we have explored the structural, elastic, mechanical, bonding, electronic, acoustic, thermal, and optical properties of PbTaSe2. The electronic bond structure calculations…

We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…

We investigate the electronic structure of CaFe$_2$As$_2$ using high resolution photoemission spectroscopy. Experimental results exhibit three energy bands crossing the Fermi level making hole pockets around the $\Gamma$-point. Temperature…

We report ultrafast quasiparticle (QP) dynamics and coherent acoustic phonons in undoped CaFe_2As_2 iron pnictide single crystals exhibiting spin-density wave (SDW) and concurrent structural phase transition at temperature TSDW ~ 165 K…

The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…

The structural and magnetic phase transitions of the ternary iron arsenides SrFe2As2 and EuFe2As2 were studied by temperature-dependent x-ray powder diffraction and 57-Fe Moessbauer spectroscopy. Both compounds crystallize in the tetragonal…

The multi-band Gutzwiller method, combined with calculations based on density functional theory, is employed to study total energy curves of the ferromagnetic ground state of Ni. A new method is presented which allows flow of charge between…

Employing the first-principles computations based on the density functional theory (DFT), we have investigated the structural, mechanical, electronic, bonding, optical and thermodynamics properties of newly discovered bulk superconductors…

The physical properties and their pressure dependence of recently synthesized Ti2AlX (X = B, C, and N) MAX phases are investigated for the very first time applying density functional theory (DFT).

We report a combined study of the Nernst coefficient (v), Hall effect and thermoelectric power of CaFe2As2 and CaFe1.92Co0.08As2 single crystals. The absolute value of v in both samples is enhanced, probably due to ambipolar flow of…

Using ab initio method we have studied the structural, elastic, electronic, optical and thermodynamic properties of AlB2 and TaB2. We have used plane wave pseudopotential with generalised gradient approximation as implemented in CASTEP…

Employing a combination of \emph{ab initio} band structure theory and dynamical mean-field theory we explain the experimentally observed linear temperature increase of the magnetic susceptibility of the iron pnictide material…

We introduce a torsional force field for sp$^2$ carbon to augment an in-plane atomistic potential of a previous work (Kalosakas et al, J. Appl. Phys. {\bf 113}, 134307 (2013)) so that it is applicable to out-of-plane deformations of…

We present a comprehensive computational study on the properties of face-centered cubic and hexagonal chalcogenide Ge2Sb2Te5. We calculate the electronic structure using density functional theory (DFT); the obtained density of states (DOS)…

We study the structural stability and dynamical properties of Ar(H2)2 under pressure using first-principles and ab initio molecular dynamics techniques. At low temperatures, Ar(H2)2 is found to stabilize in the cubic C15 Laves structure…

NaSn2P2 is a recently discovered superconducting system belonging to a particular class of materials with van der Waals structure. There is enormous interest in such compounds because of their intriguing electrical, optical, chemical,…

We report $^{75}$As NMR measurements in CaFe$_2$As$_2$, made under applied pressures up to 0.83 GPa produced by a standard clamp pressure cell. Our data reveal phase segregation of paramagnetic (PM) and antiferromagnetic (AFM) phases over a…

This thesis is devoted to ab initio calculations of ground and excited state properties of different systems within density functional theory and time dependent density functional theory. From the numerical point of view we implemented an…

A simple, novel, non-empirical, constraint-based orbital-free generalized gradient approximation (GGA) non-interacting kinetic energy density functional is presented along with illustrative applications. The innovation is adaptation of…

We have studied by means of Density-Functional calculations the wetting properties of Ar and Ne adsorbed on a plane whose adsorption properties simulate the Li and Na surfaces. We use reliable ab-initio potentials to model the gas-substrate…