闪锌矿ZnTe高温高压下的弹性及热力学性质-北京印刷网.docVIP

闪锌矿ZnTe高温高压下的弹性及热力学性质 占林利 140210406 摘 要 利用第一性原理平面波赝势密度泛函理论并结合准谐德拜模型计算了闪锌矿结构ZnTe 在高温高压下的弹性及热力学性质. 得到了绝对零度、零压强时的晶格常数为0.6095 nm, 仅比实验值(0.6103 nm)小0.1%. 计算的体弹模量及弹性常数也与实验值符合较好. 根据计算的高压下的弹性常数, 得到其相变点约为10 GPa, 与已知的实验值一致. 通过准谐德拜模型, 得到了常温下(T=300 K)的德拜温度为249 K, 并得到了不同温度、不同压强下的热容. 热容随着压强增加而减小,在高温、高压下, 热容接近于Dulong-Petit 极限. 关键词：ZnTe; 弹性常数; 相变; 热力学性质; 准谐德拜模型 ABSTRACT First鄄principles theoretical study of the elastic and thermodynamic properties of ZnTe in zinc鄄blende(ZB) structure at high temperature and pressure was performed by using the plane鄄wave pseudopotential method. Thecalculated lattice parameter of 0.6095 nm is in excellent agreement with the experimental value of 0.6103 nm and is only 0.1% smaller. The elastic constants and bulk modulus at p =0 GPa and T =0 K are also in agreement with experimental data. From the values of the elastic constants at high pressures, the transition pressure is about 10 GPajudged by the mechanical stability conditions of cubic crystals and this is consistent with available experimental data.The Debye temperature (249 K) at the normal temperature (T=300 K) and the values for heat capacity (CV) at differentpressures and temperatures were also obtained by applying the quasi-harmonic Debye model. We found that the CVdecreased with the increase of pressure and was close to the Dulong-Petit limit at high temperature and pressure. KeyWords：ZnTe; Elastic constant; Phase transition; Thermodynamic property; Quasi-harmonic Debye model 目 录 1 引言 2 3 4 结论 参考文献  硫族锌化物作为一类宽禁带的半导体, 成为人们研究的热点[1-4], 而其中ZnTe 由于其具有宽带隙、直接带跃迁, 能在高温条件下工作等优点而成为蓝绿发光、激光以及在该波段响应的光学双稳和光学非线性的重要候选材料. 由于超快激光的出现, 太赫兹(THz)辐射在成像技术、材料分析测试、光谱探测、医学诊断等领域得到了广泛应用. 而THz 辐射的产生和探测成为人们十分关心的问题. 由于ZnTe具有13Acta Phys. -Chim. Sin., 2010 Vol.26较大的二阶非线性系数和电光系数,且ZnTe的(110)晶面方向在800 nm 附近激光脉冲作用下相位匹配最好,产生和探测THz辐射的效率较高[5], 成为产生THz辐射最常使用的电光晶体. 目前有很多方法制备ZnTe, 如热蒸发法、磁控溅射法、微波合成法、外延生长法、电沉积法. 但由于ZnTe 熔点较高(约为1239 益), 比二氧化硅的软化点还高, 而且容