A first principle hybrid functional calculation ofTmGe3+-VGedefect complexes in germanium
نویسندگان
چکیده
منابع مشابه
First-principle density-functional calculation of the Raman spectra of BEDT-TTF
We present a first-principles density-functional calculation for the Raman spectra of a neutral BEDT-TTF molecule. Our results are in excellent agreement with experimental results. We show that a planar structure is not a stable state of a neutral BEDT-TTF molecule. We consider three possible conformations and discuss their relation to disorder in these systems. Crystals based on the BEDT-TTF m...
متن کاملLattice thermal conductivity of borophene from first principle calculation
The phonon transport property is a foundation of understanding a material and predicting the potential application in mirco/nano devices. In this paper, the thermal transport property of borophene is investigated by combining first-principle calculations and phonon Boltzmann transport equation. At room temperature, the lattice thermal conductivity of borophene is found to be about 14.34 W/mK (e...
متن کاملElectronic transport in Si and Au monoatomic chains considering strongly correlation effect, a first principle study
We have investigated structure and electronic properties of Au and Si liner chains using the firstprinciplesplane wave pseudopotential method. The transport properties and conductance of these twoliner chains are studied using Landauer approaches based on density functional theory (DFT). Weobtain density of states and band gap using Kohn-Sham and Wannier functions as well as quantumconductivity...
متن کاملFirst–Principle Calculation of the Electronic and Optical Properties of Nanolayered ZnO Polymorphs by PBE and mBJ Density Functionals
First principle calculations of nanolayered ZnO polymorphs (Wurzite–, Zincblende–, Rocksalt–structures) in the scheme of density functional theory were performedwith the help of full potential linear augmented plane wave (FP-LAPW) method. Theexchange - correlation potential is described by generalized gradient approximation asproposed by Perdew–Burke–Ernzrhof (GGA–PBE) and modified Becke–Johns...
متن کاملFirst-order pressure-induced polyamorphism in germanium
We report on the pressure-induced phase transition in amorphous Germanium (a-Ge! using an ab initio constant pressure-relaxation simulation. a-Ge exhibits a first-order polyamorphic phase transition at 12.75 GPa with a discontinuous volume change of ;19%. The transition pressure is also calculated from the Gibbs free-energy curves, and it is found that the transition occurs at 5.2 GPa in agreem...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Computational Condensed Matter
سال: 2016
ISSN: 2352-2143
DOI: 10.1016/j.cocom.2016.07.003