二硼化钪硬度及高压下弹性性质的第一性原理研究(英文)

First-principles investigation of elastic properties under pressure and hardness of diboride of scandium

用密度泛函理论的局域密度近似和广义梯度近似下赝势平面波,得到了二硼化钪的电子结构、硬度及高压下弹性性质.从电子结构上看,二硼化钪的化学键是具有共价、离子及金属键性质的混合键.得到的弹性常数(C_(ij))、体弹模量(B)和剪切模量(G)与其它结果进行了比较;并得出德拜温度、线性压缩率及泊松比;用布居数计算得到硬度.

Using a pseudo-potential plane waves approach based on density functional theory within the generalized gradient approximation and local density approximation, the results of the elastic properties under pressure, electronic structure and hardness of scandium diborder are reported. The feature of chemical bonding of ScB2 can be recognized as a combination of covalent, ionic and metallic bonds from their electronic structures. The five independent elastic constants （Cii）, bulk moduli （B） and shear moduli （G） are obtained and analyzed in comparison with the other available data. Debye temperature,linear compressibility and Poison＇s ratio are also computed in present work. The model for hardness calculation uses Mulliken population.