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RISFirst -principle calculation of some perovskite structures
The Proveskite are named after................
P V T equation of state of cubic CaSiO3 perovskite from first principles computation
First-principles study of the superconductivity in MgB2 bulk and in its bilayer thin film based on electron–phonon coupling
In this paper, phonon-mediated superconductivity has been investigated in MgB2 bulk structure and bilayer thin film by using first-principles calculations. The electronic band structure, total and partial density of states (DOS and PDOS), phonon...
Semimetal behavior of bilayer stanene
Stanene is a two-dimensional (2D) buckled honeycomb structure which has been studied recently owing to its promising electronic properties for potential electronic and spintronic applications in nanodevices. In this article we present a first-principles...
First-principles study of the optical properties of PbTiO3
Abstract
The optical properties of PbTiO3 were studied from first principles using the density functional theory. The dielectric functions and optical constants are calculated using the full potential–linearized augmented plane wave (FP...
First principle study of electronic structure and mechanical properties of Zr doped Al2Cu
First-principle calculations of the cohesive energy and the electronic properties of PbTiO3
The cohesive energy and electronic properties of PbTiO3 have been studied using the full-potential-linearized augmented-plane wave
method (FP-LAPW). The calculations have been made within the framework of density ...
Influence of La on electronic structure of a-Al2O3 high k-gate from first principles
Abstract
The theoretical effects of La on electronic structure of Al2O3 high k-gate have been studied by first principles. The electronic properties of pure -Al2O3 and La aluminates (Al2-xaxO3, x = 0.50) were studied by using the density...
First-principles study of the optical properties of pure α-Al2O3 and La aluminates
Abstract
The optical properties of high k-gate α-Al2O3 and the effect of doping La have been studied by first principles using the density functional theory. The calculations were performed using the full potential–linearized augmented plane...