First-principlecalculations相关论文
High-throughput computational material screening of the cycloalkane-based two-dimensional Dion-Jacob
Two-dimensional(2D)layered perovskites have emerged as potential alternates to traditional three-dimensional(3D)analogs ......
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First-principle calculations and re-analysis of the optical spectra and electron paramagnetic resona
In this paper,the energy levels of Yb3+ions in yttrium aluminum borate(YAB)crystal are calculated from a first principle......
The MAX phase of Ti3SiC2 and Ti3AlC2 have been suggested for next generation nuclear reactor applications for their adva......
Structural and electronic properties in phase transition process of berlinite under high pressure:Fi
We have investigated the mechanism of crystalline to amorphous phase transition (CAPT)for berlinite (α-AlPO4) under hig......
Beryllium is a simple alkali earth metal,but has been the target of intensive studies for decades because of its unusual......
与石墨烯类似,硅烯应用于高表现场效应晶体管的关键在于:在保持高迁移率的前提下打开一个大的带隙.基于密度泛函理论,我们发现:单......
Using first-principles calculations,we predicted h-BN with flat surface is an ideal substrate for silicene.Our first-pri......
Using model analysis and first-principles calculations,we have performed a systematic investigation on the passivants ef......
采用密度泛函理论(DFT)第一性原理方法研究了La/N共掺对二维钙钛矿Ba5Nb4O15的电子结构、光吸收系数和迁移率的调制作用。计算结果......
The increase of carbon dioxide(CO2)in the atmosphere has become a global environmental issue with the threat of glob......
Two sp+sp3-hybridized yne-diamond(YD)allotropes are designed by employing first-principle calculations.The YDs are c......
Two-dimensional blue-phase CX (X=S, Se) monolayers with high carrier mobility and tunable photocatal
Photocatalytic water splitting utilizing solar energy is considered as one of the most ideal strategies for solving the ......
Co3Sn2S2 has attracted a lot of attention for its multiple novel physical properties,including topological nontrivial su......
The effect of Co and Cr substitutions for Ni on mechanical properties and plastic deformation mechan
The elastic constants,ideal tensile strength (ITS),stacking fault energy (SFE),lattice constant and mag-netic moment of ......
