Related papers: First-principles calculation of electroacoustic pr…
The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…
The molybdate oxides SrMoO$_3$, PbMoO$_3$, and LaMoO$_3$ are a class of metallic perovskites that exhibit interesting properties including high mobility, and unusual resistivity behavior. We use first-principles methods based on density…
Main physical characteristics, crystal, magnetic and electronic structures, of cerium-based perovskites CeTmO3 [Tm3+ = Sc, Ti, V] are systematically investigated via the first-principles computations. Full-potential linear augmented…
Recently, the electride materials, with excess anionic electrons confined in their empty space, have received a growing attention due to their promising applications in catalysis, nonlinear optics and spin-electronics. However, the…
Quasicrystals (QCs) host long-range order without translational symmetry, a regime in which the very foundations of BCS theory are not straightforwardly applicable, yet experiments on QCs and their approximant crystals (ACs) point to…
The elastic, piezoelectric, electronic, and optical properties of a single ZnO monolayer (SZOML) with graphene-like structure are investigated from the first-principles calculations. The phonon dispersion curves contain three acoustic and…
We report a comprehensive first-principles study of the electronic and optical properties of recently identified exfoliable one-dimensional semiconducting materials, focusing on chalcogenide-based atomic chains derived from van der…
AlN-based alloys find widespread application in high-power microelectronics, optoelectronics, and electromechanics. The realization of ferroelectricity in wurtzite AlN-based heterostructural alloys has opened up the possibility of directly…
Many complex intermetallic structures possess cage-like environments that can host additional guest atoms. In Al$_{10}$V, these atoms give rise to low-frequency, localized vibrations (Einstein modes) that dominate the thermodynamic response…
An accurate knowledge of the lattice parameters of the new nitride Sc$_\textit{x}$Al$_\textit{1-x}$N is essential for understanding the elastic and piezoelectric properties of this compound as well as for the ability to engineer its strain…
We present a comprehensive first-principles study of the ballistic transport properties of low dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotubes in presence of defects. A novel approach is introduced…
A first-principles approach is introduced to calculate electron field emission characteristics of nanostructures, based on the nonequilibrium Green function technique combined with the density functional theory. The method employs…
In this Letter we present first principle calculation of surface energies of rock-salt (B1), zinc-blende (B3), and wurtzite (B4) AlN allotropes. Out of several low-index facets, the highest energies are obtained for mono-atomic surfaces…
The structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal…
The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first…
Wurtzite LaN (wz-LaN) is a semiconducting nitride with favorable piezoelectric and ferroelectric properties, making it promising for applications in electronics. We use first-principles density functional theory with a hybrid functional to…
We report self-consistent ab-initio electronic, structural, elastic, and optical properties of cubic SrTiO$_{3}$ perovskite. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential and the linear…
The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the…
The effect of pressure on the structural, elastic and electronic properties of the intermetallic compound MgCu with a CsCl-type structure have been investigated using ab-initio technique. The optical properties have been studied under…
Acoustic wave propagation in single crystals, metamaterials and composite structures is a basic mechanism in acoustic, acousto-electronic and acousto-optic devices. Acoustic anisotropy of crystals provides a variety of device performances…