Related papers: High Pressure Study of Lithium Azide from Density-…
First-principles calculations were performed, and the results from the study of structural, electronic and elastic properties of zincblende III-arsenide binary compounds (BAs, AlAs, GaAs and InAs) are presented. These properties have been…
Bi2Se3 and Bi2Te3 are layered compounds of technological importance, being excellent thermoelectric materials as well as topological insulators. We report density functional theory calculations of the atomic, electronic and thermoelectric…
We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…
Thermoelectric (Bi1-x Sbx)2Te3 (BST-x) compounds with x=0.2, 0.7 and 0.9 have been studied using synchrotron angle-dispersive powder x-ray diffraction in a diamond anvil cell up to 25 GPa (at room temperature). The results clearly indicate…
We report a study of the high-pressure structural behavior of ZnV2O6, Zn2V2O7, and Zn3V2O8, which has been explored by means of synchrotron powder x-ray diffraction. We found that ZnV2O6 and Zn3V2O8 remain in the ambient-pressure structure…
First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…
The lattice parameters of MgB2 up to pressures of 8 GPa were determined using high-resolution x-ray powder diffraction in a diamond anvil cell. The bulk modulus, B0, was determined to be 151 +-5 GPa. Both experimental and first-principles…
The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within…
The high-pressure behavior of silicon telluride (Si2Te3), a two-dimensional (2D) layered material, was investigated using synchrotron X-ray powder diffraction in a diamond anvil cell to 11.5 GPa coupled with first-principles theory. Si2Te3…
Structural changes in REMnO3 (RE= Y, Ho, Lu) under high pressure were examined by synchrotron x-ray diffraction methods at room temperature. Compression occurs more readily in the ab plane than along the c-axis. Under hydrostatic pressure…
Density functional theory based study of the pressure dependent physical properties of binary SnS compound has been carried out. The computed elastic constants reveal that SnS is mechanically stable and brittle under ambient conditions.…
X-ray diffraction experiments under pressure in a diamond anvil cell have been performed to gauge any response of the crystalline lattice of URu2Si2 to the "hidden order" or antiferromagnetic transitions, the latter of which is accessible…
We investigate the structure and mechanical behavior of assemblies of frictionless, nearly rigid equal-sized beads, in the quasistatic limit, by numerical simulation. Three different loading paths are explored: triaxial compression,…
Volume expansion and elastic softening of Sn anode on lithiation result in mechanical degradation and pulverization of Sn, affecting the overall performance of Li-Sn batteries. It can however be overcome by using exotic high pressure…
The investigations of the crystal structure, magnetic and electronic properties of the Co$_3$BO$_5$ at high temperatures were carried out using powder x-ray diffraction, magnetic susceptibility, electrical resistivity, and thermopower…
The structural behaviour of CsCdF3 under pressure is investigated by means of theory and experiment. High-pressure powder x-ray diffraction experiments were performed up to a maximum pressure of 60 GPa using synchrotron radiation. The cubic…
We report the complete set of elastic constants and the bulk modulus for single crystal Pb(Mg1/3Nb2/3)O3 (PMN) at room temperature obtained from Brillouin spectroscopy and molecular dynamics (MD) simulations. The bulk modulus from Brillouin…
We study a newly predicted layered-ternary compound Ti4SiN3 in its {\alpha}- and {\beta}-phases. We calculate their mechanical, electronic and optical properties and then compare these with those of other compounds M4AX3 (M = V, Ti, Ta; A =…
The layered structure of tetragonal Ni(CN)2, consisting of square-planar Ni(CN)4 units linked in the a-b plane, with no true periodicity along the c-axis, is expected to show anisotropic compression on the application of pressure.…
We report a detailed first principles study on the structural, elastic, vibrational and thermodynamic properties of layered structure energetic alkali metal azides KN$_3$ and RbN$_3$. All the calculations were carried out by means of plane…