Lattice instability, anharmonicity and Raman spectra of BaO under high pressure: A first principles study

First Principles Study of Tetracene under Pressure

First-principles study of CaFe2As2 under pressure

We perform first-principles calculations on CaFe2As2 under hydrostatic pressure. Our total-energy calculations show that though the striped antiferromagnetic (AFM) orthorhombic (OR) phase is favored at P = 0, a nonmagnetic collapsed tetragonal (cT) phase with diminished c parameter is favored for P > 0.36 GPa, in agreement with experiments. Rather than a mechanical instability, this is an entha...

Lattice dynamics and thermodynamics of bcc iron under pressure: First-principles linear response study

We compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first-principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. The calculated phonon dispersion and phonon density of states, both at ambient and high pressures, show good agreement with inelastic neutron scattering data. We find the free en...

First-principles Raman spectra of MoS2, WS2 and their heterostructures.

Raman spectra of MoS2, WS2, and their heterostructures are studied by density functional theory. We quantitatively reproduce existing experimental data and present evidence that the apparent discrepancy between intensity ratios observed experimentally can be explained by the high sensitivity of the Raman-active modes to laser polarization. Furthermore, MoS2/WS2 heterostructures up to four layer...

effects of first language on second language writing-a preliminary contrastive rhetoric study of farsi and english

to explore the idea the investingation proposed, aimed at finding whether the performances of the population of iranians students studying english in an efl context are consistent in l1 and l2 writing taks and whether there is a cross-linguistic transfer in this respect. in this regard the subjects were instructed to write four compositions-two in english and two in farsi-which consisted of an ...