第一原理

P，N影响Fe晶界结合的第一原理研究

First Principle Research on Effect of P , N Impurities on Fe Grain Boundary Cohesion

Al团簇的第一原理研究

First Principle Study of Al Cluster

Mg、H掺杂ZnO的第一原理研究

First-principles Study of Mg , H Doped ZnO

低维Fe，Co，Ni电子结构和超精细场的第一原理研究

First-principle Study of Electronic Structure and Hyperfine Fields of Low-dimensional Fe , Co and Ni

离子注入Al2O3（001）面与色心电子结构第一原理计算

Ion Implantation in Al_2O_3 Single Crystal ( 001 ) Surface and Color-center Computation Based on First Principle

掺Pb锐钛矿型TiO2晶胞几何和电子结构的第一原理计算

First-Principles Calculations of Cell Geometry and Electronic Structure for Pb Doped Anatase TiO_2

TiAl合金基本物性的第一原理计算与比较

On the Calculation of Physical Properties of TiAl Alloy by the First-principle Method

黄铜矿半导体DMS的第一原理计算

First Principle Study of Chalcopyrite Semiconductor Base DMS

对锐钛矿相TiO2的第一原理计算

Ab initio calculations of anatase TiO_2

InSb的锂嵌入形成能第一原理计算

First-principles calculation on the formation energies of lithium insertion in InSb

NiAl力学性质合金化效应的第一原理计算

Alloying effects of mechanical properties of B2-NiAl intermetallic compound calculated by first-principles method

用第一原理算出Rose方程中的参量后，利用陈氏反演原理可以求出Al－Ga和Cu－Ga的对势；

The pair potential of Al-Ga and Cu-Ga have been calculated by Chen 's reverse method with the parameters in Rose 's equation and the first principle theory .

6H-SiC（0001）衬底结构对GaN膜结构的影响第一原理研究

First Principle Study of Structual Properties of GaN Films Grown on 6H-SiC ( 0001 ) Reconstruction Substrate

IVB和VB过渡族金属碳化物及其表面的结构和电子态的第一原理研究

First-principles study of the structures and electron states of IVB and VB transition metal carbides and their surfaces

MgH2-Ti体系解氢能力的第一原理计算

First-principles calculation of dehydrogenating properties of MgH_2-Ti systems

采用混合基表示的第一原理赝势方法，计算了闪锌矿结构的GaN（001）（1×1）干净表面的电子结构。

The electronic structures of zinc blende GaN ( 001 )( 1 × 1 ) surface are studied by employing an ab initio ' mixed basis + norm conserving non local pseudopotential ' method .

合金化对TiH2体模量作用的第一原理研究

The First Principles Study on the Effects of Alloying Element on the Bulk Modulus of TiH_2

另外，VGSFA表现出了对于激光参数（强度和波长）的较大依赖性。而这在实验和第一原理计算中尚未观察到。

The VG SFA also displays a larger laser parameter ( both intensity and wavelength ) dependence than the LG SFA , which is not observed in experiments and first-principle calculations .

他的科学家们在华盛顿特区郊外的J克莱格凡特研究所（J.CraigVenterInstitute）试图运用第一原理，打造一个现有的有机体时，其他人则在尝试不同于任何自然生物的人造生物学实验。

While his scientists at the J. Craig Venter Institute outside Washington DC are aiming to build an existing organism from first principles , others are experimenting with artificial biology unlike anything in nature .

hcp-，fcc-和bcc-Sc晶格稳定性的第一原理研究

Study on lattice stability in first principles of hcp - , fcc - and bcc-Sc

ZrV2体系的第一原理研究

The first principle study on zrv_2 system

在第一原理计算结果的基础上，优化和计算了Pt-Ge，Pt-Ga，Ga-Ge三个二元系。

On the basis of the results from First-Principles calculation , the Pt-Ge and Pt-Ga binary system was optimized .

应用Reiter提出的基于第一原理的诊断方法解决连续系统多故障诊断问题的难点是有效地识别最小冲突集合组。

When Reiter 's method from first principles is used in multiple fault diagnosis for the continuous process system , the difficulty is to identify effectively a collection of minimal conflict sets .

在Ce-Ni体系的热力学研究中，综合利用设计型关键实验、第一原理和CALPHAD计算方法，实现了Ce-Ni相图的精确热力学描述。

The Ce-Ni system has been studied by using a hybrid approach of the designed key experiments , first principles calculations , and CALPHAD method .

通过对原子团簇模型进行第一原理计算，研究了过渡合金元素对TiH2体模量的作用。

The alloying effect on bulk moduli of TiH 2 systems is studied by performing the first principles calculation for a cluster model .

使用基于局域密度泛函理论的第一原理赝势法，计算了锂离子电池非碳类负极材料InSb各种锂嵌入情况时的形成能以及相应的电子结构。

An ab initio method with norm conserving non local pseudopotentials based on the local density functional theory has been used to investigate the non carbon bearing anode material InSb for lithium batteries . The formation energies of lithium intercalation and their electronic structures have been calculated .

第一原理离散变分线性标度（DVM-DAC）算法是一种有效的大尺度体系计算方法。

Being an efficient model for large scale system , the DVM-DAC algorithm has the O ( n ) linear scaling character originated from using the divide-and-conquer theory .

应用准确的第一原理方法，对8种类MgB2超导体结构的二硼化物进行了电子结构比较研究，发现其中的超导体具有特殊的能带属性。

The accurate first-principle method was used to calculate the electronic structures of eight MgB 2 like borides at ambient and under high pressure conditions . Their electronic structures were compared with each other .

采用第一原理方法，基于ultrasoft赝势、密度函数理论，从原子层面对纯γ-Mn的顺磁、铁磁和反铁磁性状态下的电子、基态属性、相稳定和磁有序结构进行了研究。

The atomic structure , electronic , and magnetic ordering properties , phase stability of pure γ - Mn have been investigated by the first principle density-functional calculations based on ultrasoft pseudopotentials for paramagnetic , ferromagnetic , and antiferromagnetic states , respectively .

团簇的第一原理分子动力学计算研究：价键优选法

First-principle molecular dynamics study of clusters : optimum valence bond scheme