第一性原理

采用第一性原理对石墨烯及掺杂金属类的石墨烯体系对金属硫蛋白的吸附进行了研究，从理论角度提出了通过掺杂金属原子来提高石墨烯对金属硫蛋白的吸附的方法。

The adsorption of metallothionein on graphene and doping metal-doped graphene was studied by the first principle methods , and the method of doping metal atoms was put forward to improve adsorption of metallothionein graphene from theoretical perspective .

第一性原理研究氧化锌的p型掺杂和钛酸锶的表面吸附

First Principle Studies of p-Type ZnO by Codoping and Adsorption of SrTiO_3 Surface

氧化锌p型共掺杂精细结构的第一性原理研究

First-principles Calculation on Codoping Structure of p-type ZnO

碳分子线（C2&C4）在单壁碳纳米管中结构的第一性原理研究

First-principle study of the structure for the carbon molecular wires ( C_2-C_4 ) in carbon nanotube

Cu（111）表面原子和电子结构的第一性原理计算

First-principles Calculation of Electronic Structures of Cu ( 111 ) Surface

Si低指数面氢吸附稳定性第一性原理研究

First-principles Study of the Stability of Hydrogen-adsorbed on Low-index Silicon Surfaces

Al晶界的第一性原理拉伸试验

First-principles computational tensile test on an Al grain boundary

U原子和CO反应机理的第一性原理的理论研究

The First Principle Study on Reaction of U Atom with CO

Fe的结构与物性及其压力效应的第一性原理计算

First-principles calculations of structures , properties and high pressures effects of Fe

S原子和CO分子在过渡金属表面吸附的第一性原理研究

First-principles Studies for the Adsorption of Sulfur and CO on Transition Metal Surfaces

第一性原理研究Al2O3异构体的电子结构和光学性质

First-Principles Study on Electronic Structures and Optical Properties of Al_2O_3 Polymorphs

Si（82）笼状分子的第一性原理研究

First Principle Study on the Si_ ( 82 ) Cages

Al掺杂ZnO粉体的第一性原理计算及微波介电性质

First-principles calculation of microwave dielectric properties of Al-doping ZnO powders

Ⅲ族金属及GamNn团簇性质的第一性原理研究

First-principles Study on the Properties of Group ⅲ Metal and Ga_mN_n Clusters

基于第一性原理计算的C、Si、Ge的原子间相互作用势及晶格动力学

Ab Initio Interatomic Potentials and Lattice Dynamics of C , Si and Ge

第一性原理研究Mg，Si和Mn共掺GaN

First principle study of Mg , Si and Mn co-doped GaN

ZnO基稀磁半导体磁性机理研究进展稀磁半导体和稀土永磁材料的第一性原理计算

Recent Progress in the Magnetism Theory of ZnO-based Diluted Magnetic Semiconductors

Al和Ni共掺ZnO光学性质的第一性原理研究

First-principles study of the optical properties of ZnO doped with Al , Ni

3d过渡金属碳化物相稳定性和化学键的第一性原理研究

A First Principle Study on the Phase Stability and Chemical Bonding of the 3d Transition Metal Carbides

金团簇与CO、O2和H2O相互作用的第一性原理研究

First-Principles Studies for the Interaction between Gold Cluster and CO , O_2 , H_2O

NaxCoO2体系电子结构和热电性质的第一性原理研究

First-Principles Study of Electronic Structure and Thermoelectric Power of Na_xCoO_2 System

TiN晶体弹性常数的第一性原理计算

Calculations of elastic constants of tin crystal by first principle

高压下TiN等结构相变的第一性原理研究

First-Principles Study of the Isostructural Phase Transition of TiN under High Pressure

晶体Si能带的密度泛函及第一性原理计算埃尔米特双线性泛函

A Calculation of energy band of crystal silicon using density functional theory and first-principles

ZnO电子结构与光学性质的第一性原理计算

First-Principles Calculation of Electronic Structure and Optical Properties of ZnO

ZnO基稀磁半导体第一性原理计算与蒙特卡洛模拟研究

The First-principles Calculation and Monte Carlo Simulation of ZnO-based Diluted Magnetic Semiconductors

利用第一性原理研究Ge∶Si电子结构与光学性质

First-principles Calculation of Electronic Structure and Optical Properties of Si ∶ Ge

Co掺杂BiFeO3的第一性原理研究

First-principles study of Co doped BiFeO_3

Si（001）面弛豫表面构型与电子结构的第一性原理

First-principle theory on the relaxation configurations and electronic structures of Si ( 001 ) surface

GaAlIn掺杂ZnO电子结构的第一性原理计算

First-principles Calculation of ZnO Electronic Structure by Doping with Ga , Al and In