First-principles相关论文
采用基于密度泛函理论的第一性原理超软赝势方法的DMol3软件，对ZnO纳米线表面在非H钝化和H钝化两种情况，及N原子掺入位置不同的情况......
采用基于DFT理论的第一性原理方法研究了Ag-N共掺杂纤锌矿ZnO的晶格结构和电子结构, 计算了包括共掺杂体系的晶格常数、杂质形成能......
基于第一性原理, 采用广义梯度近似, 理论研究了新型三元系BxGa1-xSb合金的能带结构, 分析了硼(B)的含量对BxGa1-xSb合金能带特性......
采用密度泛函理论框架下的第一性原理计算方法，利用广义梯度近似和Perdew-Burke-Ernzerdorf泛函，计算了不同Sn掺杂浓度下SZO(Sn∶ZnO......
利用基于密度泛函理论的第一性原理，研究了硫(S)掺杂纤锌矿氧化锌(ZnO)的能带结构、态密度和光学性质。结果表明：掺杂后晶格畸变，晶格......
采用密度泛函理论框架下的第一性原理平面波计算方法，系统研究了不同应力作用下GaN 的电子结构和光学性质，对比分析了外压调制对GaN ......
采用基于第一性原理的密度泛函理论(Density functional theory)赝势平面波方法，对应力下Ru2Si3的电子结构和光学性质进行了理论计......
低维半导体材料结构特殊、性质优异,有望制备出多功能、多用途的新器件,实现多功能、智能化、小型化和柔性可穿戴以及绿色环保,来......
Basic fundamentals governing the hydrogenation of Zr and its alloys have both theoretical and practical importance.In th......
The nucleation properties and stability of the ordered precipitates in Al-Sc-Er alloy were extensively studied by first-......
Suppressing sintering of supported particles is of importance for the study and application of metal-TiO2 system.Theoret......
The defect properties in d-electron containing materials will be strongly influenced by the non-negligible on-site Coulo......
采用第一原理计算预测了X(X为Ru、V和Nb)在Laves相C15-TaCr_2中的择优占位,并从电子结构与能态结构上初步分析了合金化后的相稳定......
The atomic configuration and ductility of Ni Al intermetallics affected by C impurity have been studied with a first-pri......
First-principle calculation was performed to illustrate the atomic arrangement and segregation behavior of Sn/Ti and O i......
The ground state properties of β and ω phases in Ti-(0-30 at%)V alloys were calculated, and subsequently thermodynamic......
The structural and reactivity properties of the solute in aqueous solution are vital in chemistry and condensed matter p......
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
Computational investigation of the lubrication behaviors of dioxides and disulfides of molybdenum an
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
We perform first-principles calculation to study the transport properties of the acid dopped on C(4,4) carbon nanotube c......
First-principles have been calculated to investigate the phase stabilities of the intermetallic phase of MgAl2 compounds......
The electronic structures of spinel MgAl2O4 and MgO tunnel barrier materials were investigated using first-principles de......
First-principles study for surface tension and depolarizing effect on ferroelectric properties of Ba
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The structural and electronic properties of bulk and (001) plane of TiC were investigated by the first-principles total-......
利用基于密度泛函理论的第一性原理平面波赝势法计算TiC(110)表面的结构和电子特性.对于该表面结构弛豫和表面能的计算结果表明,7......
First-Principles Study of Phase Stability and Mechanical Property of Co_3(Al,W) Precipitates with Di
The energetics, electronic structure and mechanical property of Co_3(Al,W) precipitates with different ratio of Al to W ......
Based on the first-principles plane wave pseudo-potential method, the electronic structure and electrochemical performan......
基于准谐近似理论,运用第一性原理投影缀加波方法研究了Ir的热力学和弹性性质,得到Ir的声子谱、状态方程、热容、熵、焓和线膨胀系......
The interface structure, work of adhesion, and bonding character of the polar TiC/Ti interface have been examined by the......
The mechanism of stability of Co-doped spinel λ-MnO2 that is referred to as spinel LiχMn2O4 (χ=0) was studied by usin......
基于马儿可夫链理论和Bragg-Williams型方程,建立了描述反位缺陷占位几率的基本方程和转移几率;推导出了平衡时空位与反位缺陷浓度......
基于准谐Debye-Grüneisen模型,运用第一性原理缀加投影平面波方法研究了Re的热力学性质,拟合了Re的状态方程,计算了Re不同压强下......
基于第一性原理并结合卡利普索(CALYPSO)晶体结构预测方法,在压强为0~100 GPa的范围内,对Mg3P2晶体的结构、相变行为和物理性质进......
