Electronic structure and structural phase stability in BaS, BaSe, and BaTe.
Electronic structure and structural phase stability in BaS, BaSe, and BaTe.
复制标题
DOI：
10.1103/physrevb.50.12318
复制
发表时间：
1994-11
期刊：
影响因子：
--
通讯作者：
G. Kalpana;B. Palanivel;M. Rajagopalan
中科院分区：
文献类型：
--
作者：
G. Kalpana;B. Palanivel;M. Rajagopalan
用紧束缚线性Muffin-tin轨道方法计算了BaS、BaSe和BaTe的NaCl型和CsCl型标量相对论能带结构.从原子球近似（阿萨）的总能量计算，在这些化合物的结构相稳定性进行了研究。三种化合物的平衡晶格常数与实验结果吻合较好。计算了这些化合物发生从NaCl型到CsCl型结构相变的压力。计算得到的相变压力和相变体积与实验结果吻合较好。计算了NaCl型结构在环境条件下的能带隙和CsCl型结构的能带隙的体积依赖性。此外，还计算了能带重叠金属化发生的压力和体积，并与实验和其他理论结果进行了比较。
The self-consistent scalar-relativistic band structures for BaS, BaSe, and BaTe in NaCl-type and CsCl-type structures were obtained using the tight-binding linear muffin-tin orbital method. From atomic-sphere approximation (ASA) total-energy calculations the structural phase stability in these compounds has been studied. The equilibrium lattice constant for all three compounds agrees well with the experimental results. The pressures at which these compounds undergo a structural phase transition from NaCl-type to CsCl-type were calculated. The calculated pressures and volumes at transition agree well with the experimental results. The energy band gaps at ambient conditions in the NaCl-type structure and the volume dependence of band gaps in the CsCl-type structure were calculated. In addition the pressures and the volumes at which band overlap metallization occurs were also calculated and compared with experimental and other theoretical results.