高压下LaB6的弹性和热力学性质的第一性原理计算（英文）.docVIP

高压下LaB6的弹性和热力学性质的第 一性原理计算（英文） 何熹傅敏于白茹 物理研究所 运用平面波赝势密度泛函理论，研宄了 CsCl结构的1^86在高压下的弹性和热力 学性质.计算中使用了广义梯度近似，得到在零温零压下LaB6的晶格常数和已知 的实验及其它理论结果相符.同吋，我们还得到了 LaB6的弹性常数Cij，体弹模 量B，剪切模量G,杨氏模量E，德拜温度€）E，泊松系数o,压缩波速VL和剪 切波速VS与压强的关系.计算发现LaB6在压强低于14GPa时具有力学稳定性.根 据准谐徳拜模型，我们还预测了 CsCl结构1^1%的热力学性质，对04GPa和 0l500K范围内热膨胀系数和比热容的变化进行了研究.最后分析了 1^86在零温零 压和高压下的电子态密度图. 关键词： 密度泛函理论;弹性性质;电子性质;热力学性质;：何熹（1992-）,男，主要研究领域是第一性原理计算. 作白茹.E-mail:yubrscu@126. com：2017-10-19 基金：国家自然科学基金 Elastic and thermodynamic properties of LaB6 under pressure:a first-principles study HE Xi FU Min YU Bai-Ru College of Physical Science andjechnology, Sichuan University; Institute of Atomic and Molecular Physics, Sichuan University; Abstract： The elastic and thermodynamic properties of CsCl-type structure LaB6 under high pressure are investigated by first-principles calculations based on plane-wave pseudopotential density functional theory method within the generalized gradient approximation (GGA) . The calculated lattice parameters of LaBfi under zero pressure and zero temperature are in good agreement with the existing experimental data and other theoretical data. The pressure dependences of the elastic constants, bulk modulus B (GPa) , shear modulus G, Young’s modulus E, clastic Debye temperatureE, Poisson ratioo， compressional wave velocity VLand shear wave velocity VSare also presented. An analysis for the calculated elastic constants has been made to reveal the mechanical stability of LaBfi up to 14 GPa. The thermodynamic properties of the CsCl_type structure LaB6 are predicted using the quasi-harmonic Debye model. The variations of thermal expansion coefficientu and the specific heat capacity Cvare obtained systematically in the ranges of 0*4 GPa and 0500 K. At last, the pressure dependences of the density of states are also investigated. Keyword： Density functional theory; Elastic properties; Electronic properties; Thermodynamic properties; Received： 2017-10-19 Introduction The rare-earth hexaborides RB(i have