...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >High-pressure induced structural phase transition in alkaline earth CaX (X = S, Se and Te) semiconductors: NaCl-type (B1) to CsCl-type (B2)
【24h】

High-pressure induced structural phase transition in alkaline earth CaX (X = S, Se and Te) semiconductors: NaCl-type (B1) to CsCl-type (B2)

机译：碱土CaX（X = S，Se和Te）半导体中的高压诱导结构相变：NaCl型（B1）到CsCl型（B2）

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The present paper addresses the pressure-induced structural aspects of NaCl-type (B1) to CsCl-type (B2) structure in alkaline earth chalcogenides (AECs) calcium chalcogenides (CaX; X = S, Se and Te) by formulating an effective interionic interaction potential (EIoIP) with long-range Coulomb interactions and the Hafemeister and Flygare type short-range overlap repulsion extended upto the second neighbor ions and the van der Waals (vdW) interaction. The vdW coefficients are evaluated following the Slater-Kirkwood variational method, as both the ions are polarizable. The pyesent calculations have revealed reasonably good agreement with the available experimental data on structural transition (Bl to B2 structure), the phase transition pressures (P_t) of 40 (CaS), 38 (CaSe) and 34 (CaTe) GPa as well the elastic properties. The calculated values of the volume collapses [DELTA V(P)/V(O)] are also closer to their observed data. Further, the variations of the second and third order elastic constants with pressure have followed a systematic trend, which are almost identical to those exhibited by the observed data measured for other semiconducting compounds with rocksalt (B1) type crystal structure. The Born and relative stability criteria is valid in Ca monochalcogenides.
机译：本论文通过制定有效的离子键，解决了碱土硫属元素化物（AECs）钙硫属元素化物（CaX; X = S，Se和Te）中NaCl型（B1）到CsCl型（B2）结构的压力诱导结构方面。相互作用电位（EIoIP）与长距离库仑相互作用以及Hafemeister和Flygare型短程重叠排斥作用扩展到第二个相邻离子，并且范德华（vdW）相互作用。 vdW系数是根据Slater-Kirkwood变分法评估的，因为两种离子都是可极化的。这些计算已经显示出与现有的有关结构转变（B1到B2结构），40（CaS），38（CaSe）和34（CaTe）GPa的相变压力（P_t）以及弹性属性。体积坍塌的计算值[ΔV（P）/ V（O）]也更接近其观测数据。此外，二阶和三阶弹性常数随压力的变化遵循系统的趋势，这与对其他具有岩盐（B1）型晶体结构的半导体化合物所测得的观测数据几乎相同。 Born和相对稳定性标准在单硫属元素钙中有效。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号