| CaS,SrS的LMTO—ASA能带计算中d态的作用 |
| |
| 引用本文： | 李开航,王仁智.CaS,SrS的LMTO—ASA能带计算中d态的作用[J].厦门大学学报(自然科学版),1993,32(2):167-171. |
| |
| 作者姓名： | 李开航 王仁智 |
| |
| 作者单位： | 厦门大学物理学系
(李开航，王仁智)，厦门大学物理学系(黄美纯) |
| |
| 摘 要： | CaS和SrS晶体的能带结构,LAPW和Hartree-Fock方法的计算结果差别很大,前者为间接带隙而后者为直接带隙,本文在LMTO-ASA计算方法中,采用两种不同处理d态的计算方案,分别得到与LAPW和Hartree-Fock两种计算方法对应的能带结构,研究了空d态处理方法对Cas和SrS能带结构计算结果的影响。
|
| 关 键 词： | 碱土硫化物 能带结构 LMTO－ASA法 |
d State Fffects in LMTO-ASA Band Structure Calctulations of CaS and SrS |
| |
| Li Kaihang Wan Renzhi Huang Mcichun.d State Fffects in LMTO-ASA Band Structure Calctulations of CaS and SrS[J].Journal of Xiamen University(Natural Science),1993,32(2):167-171. |
| |
| Authors: | Li Kaihang Wan Renzhi Huang Mcichun |
| |
| Institution: | Dept.of Phys. |
| |
| Abstract: | The results of band structure of CaS and SrS crystal based on LAPW method aredifferent from the results calculated by Hartree-Fock method. The LAPW predicts that CaS and SrS arc indrect-band-gap materials but the Hartree-Fock predicts they arc direct-band -gap materials. In our LMTO ASA calculations of this article,two d state schemes are taken into into account,and we get two different results which are consistent with LAPW result and Hartree-Fock result tespcctivty. We also have studied the influence of empty d states on band -structure calculations of CaS and SrS. |
| |
| Keywords: | Band-structure calculation Alkaline-Earth sulfides LMTO-ASA method |
| 本文献已被 CNKI 维普 等数据库收录！ |
