搜索结果: 1-7 共查到“First-principles calculations”相关记录7条 . 查询时间(0.07 秒)
First-principles calculations of the electronic structure of open-shell condensed matter systems
First-principles calculations electronic structure open-shell matter systems
2012/2/24
We develop a Green's function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic multiplet structure ...
Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from First-principles Calculations
Thermodynamic property Elastic property MgSiO3 perovskite
2012/4/5
The thermodynamic and elastic properties of magnesium silicate (MgSiO3) perovskite at high pressure are investigated with the quasi-harmonic Debye model and the first-principles method based on the de...
First Principles Calculations of the Electronic Structure of Fe1-xCoxPt
First Principles Calculations the Electronic Structure binary phase diagram
2009/12/28
First Principles Calculations of the Electronic Structure of Fe1-xCoxPt.
First-principles calculations of structural, electronic and optical properties of Zinc-blende Six Ge1-x C alloys
Alloys Lattice parameter Bulk modulus Electronic structure Band-gap Gap bowing Optical properties
2010/4/8
We present first-principles calculations of the structural, electronic and optical properties of zinc-blende Six Ge1-x C alloys by application of the full potential linearized augmented plane wave (FP...
The effects of boron impurity atoms on nickel Σ 5 (012) grain boundary by first principles calculations
Ab-initio calculation Stress corrosion cracking Tensile test
2010/2/4
Purpose: Impurity atoms in the grain boundary can be responsible for embrittlement or they can strengthen a material. In this work, we have modeled the effect of B impurity on Σ 5 (012) symmetrical ti...
期刊信息
篇名
Strain energy and thermal stability of single-walled aluminum nitride nanotubes from first-principles calculations
语种
英文
撰写或编译
作者
Mingwen Zhao (赵明文),Yueyuan Xia (夏曰源),Zhenyu Tan (谭震宇) 等
第一作者单位...
First principles calculations on the high-pressure behavior of magnesite
First principles calculations high-pressure behavior magnesite
2012/4/1
The equation of state and high pressure (>200 GPa) behavior of magnesite were investigated
using first principles pseudopotential calculations based upon density functional theory within the
general...