first calculation

The division of iron s core and valence states under high pressures via first-principles calculation;

Fe在高压下第一性原理计算的芯态与价态划分

The first-principles calculations were widely used in many different fields of materials science.

第一性原理计算方法已被广泛应用于材料科学的各个领域。

By using the pseudopotentials and plane-wave method,first-principles calculation method based on the density-functional theory(DFT) is performed for the total energy calculations of the transition metal copper.

采用基于密度泛函理论(DFT)的平面波赝势方法的第一性原理计算,对过渡金属铜元素进行总能量计算,能量计算精度取为0。

First-principles Calculation on the Dielectric Properties of Si_3N_4 and BN;

Si_3N_4和BN介电性质的第一原理计算

FIRST-PRINCIPLE CALCULATION OF TiH_2 ELECTRONIC STRUCTURE AND CONDUCTIVITY

TiH_2电子结构和导电性的第一原理计算

Density Functional Theory Calculations of Hydroxyapatite Biological Materials

羟基磷灰石生物材料的第一原理计算

First principle calculation of Al,Li and intermetallic compounds for Al-Li system

Al-Li系统性质的第一原理计算(英文)

Study on Point Defective Structures of B32-LiAl Intermetallic Compound by First-principles Methods

B32-LiAl点缺陷结构的第一原理计算

Basing on Ab Initio Calculation Results to Improve the Potential Calculation of Ti-Si-N;

基于第一原理计算结果改进Ti-Si-N原子间作用势的计算

First Principles Calculation of Helium in Titanium Crystals

He原子在金属Ti中的第一性原理计算

Computer Simulation of Material Computation on ZnO Based on the First Principle;

基于第一性原理的ZnO材料的计算机模拟计算

Frist-Principle Calculation and Ferroelectric Properties of PZT;

PZT第一性原理计算及其铁电性能研究

First-Principles Calculations for Properties of ZrB_2 Compound under High Pressure;

高压下ZrB_2物性的第一性原理计算

First-Principles Calculations for Physics Properties of Pu、NaCl and SrO;

Pu、NaCl和SrO的物性的第一性原理计算

The First-principle Calculation of Physical Properties under High Pressure;

高压下NaI物性的第一性原理计算

First-Principles Calculations for Properties of AlB_2 Compound under High Pressure;

高压下AlB_2物性的第一性原理计算

The First-principles of AlN Based Diluted Magnetic Semiconductors;

AlN基稀磁半导体的第一性原理计算

First-principles Calculation on the Doped Rutile TiO_2

掺杂金红石相TiO_2的第一性原理计算

First-Principles Calculations for Properties of ReB_2 Compound under High Pressure

高压下ReB_2物性的第一性原理计算

First-principle study of Al,Ag codoped p-type ZnO

Ag-Al共掺ZnO的第一性原理计算

Computer simulation of nanosized materials from first-principles

纳米材料第一性原理的模拟计算研究