firstprinciples相关论文
太阳能驱动两步热化学循环裂解二氧化碳可制备碳中性燃料,为替代化石燃料、缓解全球变暖提供了技术途径.新型活性材料的开发对该技......
The study of boron structure is fascinating because boron has various allotropes containing boron icosahedrons under pre......
Structure stability,electronic property and voltage profile of LiFe1-nNnP1-mMmO4 olivine cathode mat
First-principles computational studies under density functional theory (DFT) framework were used to investigate the stru......
过渡金属硫属化合物是光催化分解水制氢的可能催化剂.在本工作中我们通过第一性原理计算研究了一个锰磷硒单层薄膜和二硫化钨单层......
Wettability of Zn-Al alloy melt on the pure iron substrate at 450 ℃ was studied. The effect of Al content (Zn, Zn-1Al, ......
Crystal planes of a catalyst play crucial role in determining the electrocatalytic performance for CO2 re-duction. The c......
The magnetism and electronic structures of Pd-doped CdS were studied by the first-principles calculations.It was found t......
Using the density functional theory implemented with the GGA-PBE method theoretical study on the electronic structure pr......
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Distinct Reconstruction Patterns and Spin-Resolved Electronic States along the Zigzag Edges of Trans
Two-dimensional transition metal dichalcogenides represent an emerging class of materials exhibiting various intriguing ......
First-Principles Investigation on the Electronic and Magnetic Properties of Stone-Wales Defective Si
The low dimensional SiC nanostructures exhibit unique mechanical,electronic and optical properties due to the quantum si......
Starting from theoretical calculations based on the generalized gradient approximation (GGA), we compute the lattice par......
The first principles calculations based on density functional theory (DFT) which is implemented in CASTEP code are adopt......
采用第一性原理赝势平面波方法，对V-Al共掺杂CrSi2的几何结构、电子结构和光学性质进行了理论计算，并与未掺杂、V、Al单掺杂CrSi2的......
在局域密度近似下，采用第一性原理方法系统地研究了高压对LaBr3晶体结构、电子结构与光学性质的影响。计算的晶格参数和体弹模量均......
基于第一性原理计算了稀土元素La、Y分别掺杂和共掺杂Ca2Si的几何结构、能带结构、电子态密度及光学性质。计算结果表明, La单掺杂......
采用基于密度泛函理论的平面波超软赝势法，系统研究了Na 四面体掺杂Co(1-x)NaxCr2O4体系的基态结构参数、能带结构、电子态密度、磁......
Strain-modulated ultrafast magneto-optic dynamics of graphene nanoflakes decorated with transition-m
We perform first-principles calculations and coherent laser-matter interaction analyses to investigate the laser-induced......
Sluggish diffusion is very important in high entropy alloys,especially in elevated temperature application.However,t......
Crystal structure of new R3Al3CuGe2 (R=Gd, Tb, Dy, Ho, Er, Y) compounds and magnetic moment, mechani
The crystal structure of new quaternary R3Al3CuGe2(R=Gd,Tb,Dy,Ho,Er,Y)compounds were studied by Rietveld method from......
First Principles Study the Stability and Mechanical Properties of MC (M=Ti, V, Zr, Nb, Hf and Ta) Co
The first principles calculations based on density functional theory (DFT) which was implemented in CASTEP code were......
纳米多晶体材料因其独特的力学性能而成为当前材料科学领域的研究热点之一,尤其是晶粒尺寸对其力学性能的影响倍受关注。本文采用......
电子结构，原子几何学和陶器的 nanomultilayer 的精力充沛的性质系统地与第一原则密度被学习了功能的理论计算基于概括坡度近似。接......
The precipitation sequence in Al-Cu-Li alloys is sensitively dependent on the Cu/Li ratio.In the low ratio Cu/Li alloys ......
采用基于密度泛函理论的第一性原理计算方法,研究了Cr2VZ(Z = P,As)全赫斯勒合金的能带结构、半金属性及其磁性.结果表明,当Cr2VZ(......
Due to the magnetic bistability, single-molecule spin-crossover (SCO) complexes have been considered to be the most prom......
