赝势

高Tc超导体中的低维库仑关联与负值库仑赝势

Low-dimensional Coulomb correlations and negative Coulomb pseudopotentials in the high-Tc superconductors

ZnO第一性原理计算中两种赝势方法之比较

The Comparison of Two Pseudopotentials in ZnO First-principles Calculation

短周期（Ge）n（Si）n应变超晶格电子结构的自洽赝势计算

Self-consistent Pseudopotential Calculation of the Electronic Structures of Short-period ( Ge ) _n ( Si ) _n Strained Superlattices

采用基于第一性原理的超软赝势方法，首先进行了ZnO的光学属性的计算。

Computed the optical property of ZnO based on the first principle of super-soft pseudo-potential method .

HARTREE-FOCK赝势方法中DUAL基函数的级数展开

A Series Development of the Dual Basis Function in Hartree-Fock Pseudo-Potential Method

运用原子轨道线性组合结合模守恒赝势方法研究了并得到了ZnO纳米颗粒具体的能级分布。

Energy level distribution are investigated with the method of LCAO combined with norm-conversing pseudopotential for zinc oxide nanoparticle .

三卤化硼的相对论赝势ABINITIO研究

Relativistic Pseudopotential Ab Initio Study of Boron Halides

用基于密度泛函理论的平面波赝势方法计算了ZnO和Sc掺杂ZnO的电子能带结构。

The electronic structures of ZnO and Sc doped ZnO were calculated by using the plane-wave soft-pseudopotential method based on density functional theory .

用赝势方法计算五种简单金属的Hugoniot曲线

Calculations of Hugoniot curves for five simple metals with pseudopotential method

采用平面波超软赝势方法计算了锐钛矿型TiO2（101）面的表面能和表面原子弛豫结构。

First-principle calculations based on the plane-wave pseudopotential method have been used to study the surface energy and structure of anatase TiO_2 ( 101 ) surface .

在本文的Si能带的紧束缚计算中采用了s、p、d、f对称的类原子高斯轨道、并考虑了晶体赝势的非局域性。

In our tight-binding calculation for bands of Si , Bloch sums constructed of s , p , d andf-symmetry atomic-like Gaussian orbitals are used and the nonlocality of the crystal pseudo-potential is taken into account .

基于经验赝势法得到的能带结构数据，采用分段多项式拟合获得ZnS能带结构的解析表达式，建立解析能带模型。

By fitting the empirical pseudopotential band structure data using piecewise polynomials , an analytical band model of ZnS is presented for thin-film electroluminescent devices .

建立了α-Al2O3（0001）2×1表面薄片吸附模型，采用基于DFT动力学赝势方法，对ZnO分子的吸附生长进行了计算。

ZnO adsorption on the α - Al 2O 3 ( 0001 ) 2 × 1 surface was studied by using dynamics calculations based on density-functional theory and pseudopotential method .

第二类InAs／GaSb（001）半导体超晶格能带边结构的赝势计算

Pseudopotential Calculation of the Band Edge Structures of the Type ⅱ InAs / GaSb ( 001 ) Superlattices

计算中设置赝势为超软赝势，对交换关联能项采用广义梯度近似（GGA），对电子采用自旋极化处理。

The ultrasoft pseudopotentials , generalized gradient approximation and electron spin polarized methods were used in calculations .

采用基于密度泛函理论的第一性原理赝势法对Ag掺杂ZnO的几何结构、杂质形成能和电子结构进行了比较系统的研究。

A method using first principles and pseudopotentials based on density functional theory is applied to calculate the geometric structure , the formation energy of impurities , and the electronic structure of ZnO doped with Ag .

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 .

计算了ZnO电子结构和光学线性响应函数，从理论上给出了ZnO材料电子结构与光学性质的关系。所有计算都是基于密度泛函理论框架下的第一性原理平面波超软赝势方法。

The electronic structures and optical linear response functions of ZnO are calculated , the relationships between electronic structures and optical properties are investigated by using first-principles ultra-soft pseudo-potential approach of the plane wave based upon the density functional theory .

采用总体能量平面波赝势方法，并结合超软赝势技术，计算了金属La、Ni及合金LaNi5的总体能量、能带结构、电子态密度以及Mulliken布居值。

The calculations of total energy , energy band structure , electronic density of states and Mulliken population of LaNi_5 were performed by adopting the method of total energy combined with ultra-soft Pseudopotential technology .

在共轭梯度近似（GGA）下，采用第一性原理平面波赝势方法，对V和Cr掺杂闪锌矿CdSe半导体的基态电子能态密度和磁性进行了研究。

The ground state 's density of electronic states and the magnetic properties of V-and Cr-doped zinc-blende CdSe have been investigated by carrying out the first-principles plane-wave pseudopotential method within the generalized gradient approximation .

使用基于密度泛函理论的第一性原理赝势法和超原胞模型，研究了吸附在Cu（100）表面上的二维有序排列的幻数团簇Nb4的结构稳定性及其电子结构性质。

First-principles density-functional theory and supercell models are employed to study the structural stability and electronic properties of the periodic two-dimensional arrays of identical Nb_4 clusters on the Cu ( 100 ) surface .

运用密度泛函平面波赝势方法（PWP）和广义梯度近似（GGA），对替代式掺杂钒（V）的闪锌矿（ZnS）的超晶胞电子结构进行了计算。

The optical properties and electrical structure of V in ZnS supercell have been computed by means of plane wave pseudo-potential method ( PWP ) with generalized gradient approximation ( GGA ) .

用基于密度泛函理论及超软赝势的第一性原理研究了KH2PO4（KDP）晶体中K空位的电子结构、形成能及驰豫构型。

This paper presents the ab initio calculations results of K vacancy in KDP crystals . The electronic structures and formation energy as well as the relaxing configuration of K vacancy were detailedly studied .

采用平面波赝势密度泛函方法，对单晶氟化锂（LiF）在0~500GPa静水压下的光学性质进行了理论研究，并利用Vinet状态方程和准简谐Debye模型得到了其热力学性质。

The optical properties of single crystal Lithium Fluoride ( LiF ) are investigated by means of a plane-wave pseudopotential density functional theory method in a range of hydrostatic pressure up to 500 GPa .

用平面波赝势方法（PWP）计算了N掺杂锐钛矿型TiO2前后的光学特性，即介电函数虚部ε2（ω），光学吸收系数I（ω）和反射率R（ω）。

We have calculated the optical properties of anatase TiO_2 and anatase TiO_2 by N-doping by plane-wave pseudo-potential method ( PWP ), namely the imaginary part of dielectric function ε _2 (ω), the optical absorption coefficient I (ω) and the reflectivity R (ω) .

赝势方法计算K-Rb相图

Calculation of K-Rb Phase Diagram by Pseudo-potential Method

利用Slater型轨道构造金刚石的Wannier函数，再用它来自洽地计算金刚石的能带，计算中采用了经验赝势。

A method based on Slater type orbitals has been used to build up Wannier functions of diamond for studying its energy bands self-consistently with empirical pseudo-potential .

相对论赝势从头计算的研究&MoCl2~（2+）MoCl4配合物的电子结构

Ab initio Studies of The Electronic Structure of MoCl_2 ~ ( 2 + ) and MoCl_4 Using Relativistic Effective Core Potentials

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 .

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 .