first-prin相关论文
作为一种高能量密度储能器件,锂离子电池不仅已经广泛应用于消费电子领域(如笔记本电脑、智能手机),而且也适合用于电动车中的动力......
In this work,the equilibrium structure,electronic and elastic properties of L12-ordered Co-Al-W and Co-Al-W-X(X = Ti and......
Impact of B alloying on ductility and phase transition in the Ni-Mn-based magnetic shape memory allo
Brittleness is a bottleneck hindering the applications of fruitful functional properties of Ni-Mn-based multiferroic all......
Adsorption and desorption of hydrogen on/from single-vacancy and double-vacancy graphenes were stud-ied by means of firs......
此文用密度泛函理论的赝势平面波方法的第一性原理研究了过渡金属化合物ZrB3与NbBs（m—AlB2、OsB3和MoB3结构）在高压下的力学性质和......
Adsorption and desorption of hydrogen on/from single-vacancy and double-vacancy graphenes were studied by means of first......
AgSnO2触头材料中Ag具有良好的导电性，SnO2具有较高的热稳定性。但是，SnO2是一种宽禁带半导体，近乎绝缘，使得AgSnO2触头材料的电阻较大......
采用基于密度函数理论的缀加平面波加局域轨道（APW＋lo）方法和超晶胞方法对Nb含量为6.25%～37.5%Nb（摩尔分数）的Ti-Nb二元合金的能量、电子......
运用第一性原理研究0-40 GPa下B 2相 Nm 合金的机械性能、电子性质以及热力学性能.计算 发现,几何优化后Nm 晶体的晶格常数与实验......
利用第一性原理确定了四苯基卟啉分子的结构模型,结果表明分子中的苯环与卟吩骨架的夹角为55°,且苯环的自由旋转导致卟吩骨架......
