搜索结果: 1-3 共查到“理学 first principles calculations”相关记录3条 . 查询时间(0.159 秒)
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 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...
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...