在拓性半金属中压力诱导的物理性质TaM2 (M = As,Sb)
Md Nadim Mahamud Nobin1, Mithun Khan1, Syed Saiful Islam1
1Department of Physics, Pabna University of Science and Technology Pabna-6600 Bangladesh lokman.cu12@gmail.com.
RSC advances
|July 26, 2023
概括
这项研究研究了压力下的拓半金属TaM2 (M = As,Sb),揭示了压力诱导的延展性行为和光学数据存储的潜力. DFT计算探索其结构,机械,电子和热力学属性.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 材料科学 材料科学 材料科学
- 计算材料科学科学 计算材料科学
背景情况:
- 拓半金属是一种具有独特电子性质的新型材料类.
- 了解这些材料在压力等外部刺激下的行为,对于它们的技术应用至关重要.
研究的目的:
- 在不同压力下研究拓半金属TaM2 (M = As,Sb) 的结构性,弹性,机械性,电子性,光学性和热力学性.
- 探索压力诱导的相变和这些材料的潜在应用.
主要方法:
- 基于密度函数理论 (DFT) 的第一原则计算.
- 对形成能量的分析和热力学和机械稳定的波恩稳定性标准.
- 评估弹性常数,模块和异性变性因子.
- 带结构和状态密度 (DOS) 分析.
- 研究光学特性,如反射率,吸收率和折射率.
- 计算热力学属性,包括声速和德拜温度.
主要成果:
- TaM2 (M = As,Sb) 具有热力学和机械稳定性.
- 材料在压力下从脆性转变为柔性,硬度增加.
- 带结构证实了韦尔半金属的性质,d轨道对费米水平有显著的贡献.
- 光学特性显示反射率和吸收率的压力依赖的变化,具有光学数据存储的潜力.
- 热力学特性如声速和德拜温度随着压力增加而增加,这表明点高.
结论:
- DFT计算提供了对压力下的TaM2 (M = As,Sb) 属性的全面了解.
- 压力诱导的柔性行为和光学特征突出了它们对先进材料应用的潜力.
- 这些发现使TaM2成为高密度光学数据存储和其他技术用途的有希望的材料.
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