Related papers: High Pressure Study of Lithium Azide from Density-…
Polarization-dependent reflectivity measurements were carried out over a broad frequency range on single-crystalline ZrGeSe and ZrGeS compounds, which are closely related to the prototype nodal-line semimetal ZrSiS. These measurements…
The Mg-Zn and Al-Zn binary alloys have been investigated theoretically under static isotropic pressure. The stable phases of these binaries on both initially hexagonal-close-packed (HCP) and face-centered-cubic (FCC) lattices have been…
Full-potential linearized augmented plane-wave method with the generalized gradient approximation for the exchange-correlation potential was applied for comparative study of elastic and electronic properties of six cubic thorium pnictides…
The structural properties under hydrostatic pressure up to 3 GPa of the layered rare earth carbide halide superconductor Y2C2I2 are studied by neutron powder diffraction at room temperature. The compressibilities are anisotropic, such that…
Ru$_3$Sn$_7$, an intermetallic compound with advanced catalytic properties, exhibits a complex crystal structure and intriguing electronic properties, making it an attractive candidate for investigations under high-pressure (HP). The…
The discovery of a superconducting phase in sulfur hydride under high pressure with a critical temperature above 200 K has provided a new impetus to the search for even higher $T_c$. Theory predicted and experiment confirmed that the phase…
Lithium Niobate (LiNbO$_3$) is a piezoelectric crystal with a high electromechanical coupling coefficient. The development and miniaturization of acousto-electronics, and acousto-optics modulation filters, are primarily based on surface…
Present work provides extensive DFT study of TlReO4 using pseudopotential approach for understanding the structural and vibrational properties and full-potential linearized augmented plane wave method for electronic band structure and…
We have investigated the effect of hydrostatic pressure and temperature on phase stability of hydro-nitrogen solids using dispersion corrected Density Functional Theory calculations. From our total energy calculations, Ammonium Azide (AA)…
Chalcogenide perovskites offer superior thermal and aqueous stability as well as a benign elemental composition compared to organic halide perovskites for optoelectronic applications. In this study, the structural, electrical, elastic,…
The existing solid electrolytes for lithium ion batteries suffer from low total ionic conductivity, which restricts its usefulness for the lithium-ion battery technology. Among them, the NASICON-based materials, such as…
Sc5Rh6Sn18 with a cage-type quasiskutterudite crystal lattice and type II superconductivity, with superconducting transition temperature Tc = 4.99 K, was investigated under hydrostatic high-pressure (HP) using electrical transport,…
The behaviour of alkaline carbonates at high pressure is poorly understood. Indeed, theoretical and experimental investigations of general trends of pressure induced structural changes appear in the literature only sporadically. In this…
The checkerboard lattice has been proposed to host topological flat bands as a result of destructive interference among its various electronic hopping terms. However, it has proven challenging to realize experimentally due to the difficulty…
The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…
In this work, we investigate calcium titanate (CaTiO3 - CTO) using X-ray diffraction and Raman spectroscopy up to 60 and 55 GPa respectively. Both experiments show that the orthorhombic Pnma structure remains stable up to the highest…
In this work, density functional theory calculations were carried out to explore the mechanical response, dynamical/thermal stability, electronic/optical properties and photocatalytic features of monoclinic As2X3 (X=S, Se and Te)…
\emph{Ab-initio} calculations were performed on the scheelite type MGeO$_4$ (M = Hf, and Zr) compounds which find wide range of applications such as in x-ray imaging. We have studied the high pressure structural stability, elastic…
We present a detailed density functional theory based calculations of the structural, elastic, lattice dynamical, thermophysical, and optoelectronic properties of ternary semiconductors CaZn$_2$X$_2$ (X = N, P, As) in this paper. The…
The elastic moduli, elastic anisotropy coefficients, sound velocities and Poisson's ratio of hcp solid helium have been calculated using density functional theory in generalized gradient approximation (up to $30$ TPa), and pair+triple…