Related papers: Work Function of Bismuth Telluride: First-Principl…
The phonon spectrum of cubic BaThO$_3$ with the perovskite structure is calculated from first principles within the density functional theory. The analysis of unstable modes in the phonon spectrum enables to determine the symmetry of all…
Functionals involving surface curvature are important across a range of scientific disciplines, and their extrema are representative of physically meaningful objects such as atomic lattices and biomembranes. Inspired in particular by the…
We study the detailed temperature and composition dependence of the resistivity, $\rho(T)$, and thermopower, $S(T)$, for a series of layered bismuth chalcogenides Bi$_2$Te$_{3-x}$Se$_x$, and report the stoichiometry dependence of the…
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…
We study the charge-density wave phase in $\textup{TiSe}_2$ by using first principle calculations. We show that, regardless of the local functional used and as long as the cell parameters are in agreement with the experiment,…
We report the bulk and surface properties of lithium computed within a full potential LCGTO formalism using both density functional theory and the Hartree-Fock approximation. We examine the convergence of computed properties with respect to…
We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the traditional solid-state approach to the investigation of…
Using density functional theory (DFT) within the local density approximation (LDA), we calculate the physical and electronic properties of PbTiO3 (PTO) and a series of hypothetical compounds PbTiO3-xSx x = 0.2, 0.25, 0.33, 0.5, 1, 2, and 3…
We perform first-principles calculations of optical properties for ferroelectric phase of $LiNbO_3$ crystal using density functional theory for wide range of wavelengths, from far-infrared to ultraviolet. We study frequency dependence of…
We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110),…
We report the results of first-principles density functional theory calculations of the Young's modulus and other mechanical properties of hydrogen-passivated Si <001> nanowires. The nanowires are taken to have predominantly {100} surfaces,…
Density-functional theory forces, stresses and energies comprise a database from which the optimal parameters of a spline-based empirical potential combining Stillinger-Weber and modified embedded-atom forms are determined. Accuracy of the…
In this present study, the pseudopotential plane-wave (PP-PW) pathway in the scheme of density functional theory (DFT) is utilized to investigate the various physical properties on (Ba0.82K0.18)(Bi0.53Pb0.47)O3 (BKBPO) single perovskite…
The optimization of secondary phase in thermoelectric(TE) materials can {helps in improvisation of material's efficiency}. Being a potential {contender} for lower temperature TE application, bismuth telluride(Bi$_2$Te$_3$) nanoparticles…
We perform first-principles calculations of electronic and dielectric properties of bismuthene functionalized with small ligands using first-principle calculations. We show that all functionalized structures have topological insulating (TI)…
Tuning the work functions of materials is of practical interest for maximizing the performance of microelectronic and (photo)electrochemical devices, as the efficiency of these systems depends on the ability to control electronic levels at…
Thermoelectric materials, enabling the directing conversion between heat and electricity, are one of the promising candidates for overcoming environmental pollution and the upcoming energy shortage caused by the over-consumption of fossil…
Materials that exhibit a low work function and therefore easily emit electrons into vacuum form the basis of electronic devices used in applications ranging from satellite communications to thermionic energy conversion. W-Ba-O is the…
An approach combining the Rietveld method and pairs distribution function analysis to study crystalline materials under high pressure or temperature was early proposed by us, and in this study, it was applied to investigate de effect of…
Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction $U$ of elemental Terbium (Tb) metal in the pressure range $\sim 0-65$ GPa. The resulting first-principles $U$ values with…