...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Phase Transitions >Structural, electronic, mechanical and elastic properties of Scandium Chalcogenides by first-principles calculations
【24h】

Structural, electronic, mechanical and elastic properties of Scandium Chalcogenides by first-principles calculations

机译：通过第一原理计算的钪硫属化物的结构，电子，机械和弹性性能

获取原文
获取原文并翻译 | 示例
   

获取外文期刊封面封底 >>

       
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The Full-Potential Linearized-Augmented Plane Wave with Local Orbitals method (FPLAPW + LO) and the generalised gradient approximation (GGA) exchange-correlation potential are used to study the structural, electronic, elastic and mechanical properties of five different structures of ScX [X = S, Se]. The electronic properties are calculated using the modified Becke-Johnson (mBJ) approach. The elastic constants are calculated using the total energy approach with the package developed by Morteza Jamal. This is the first study of the properties of hexagonal structures of ScS and ScSe and awaits experimental results. Our results show that the NiAs phase of ScSe is stable and has a lower minimum energy than the rock-salt (RS) phase. Our calculated lattice parameters are in agreement with the literature and the electronic calculations show that ScS and ScSe are metallic in all five of the studied phases.
机译：利用全势线性化增强平面波局域轨道法（FPLAPW+LO）和广义梯度近似（GGA）交换相关势研究了ScX[X=S，Se]五种不同结构的结构、电子、弹性和力学性质。用改进的Becke-Johnson（mBJ）方法计算了电子性质。使用Morteza Jamal开发的软件包，使用总能量法计算弹性常数。这是首次研究ScS和ScSe六方结构的性质，并等待实验结果。我们的结果表明，ScSe的NiAs相是稳定的，并且具有比岩盐（RS）相更低的最小能量。我们计算的晶格参数与文献一致，电子计算表明ScS和ScSe在所有五个研究相中都是金属的。

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