SEMICONDUCTING CSSNBR3

被引:23
作者
BOSE, SK
SATPATHY, S
JEPSEN, O
机构
[1] UNIV MISSOURI, DEPT PHYS & ASTRON, COLUMBIA, MO 65211 USA
[2] MAX PLANCK INST FESTKORPERFORSCH, W-7000 STUTTGART 80, GERMANY
来源
PHYSICAL REVIEW B | 1993年 / 47卷 / 08期
关键词
D O I
10.1103/PhysRevB.47.4276
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
In view of some issues raised recently about the electronic structure and the nature of electronic conduction in simple cubic CsSnBr3, we have carried out a self-consistent density-functional calculation of the electronic structure of this compound using the linear-muffin-tin-orbital (LMTO) method. While previous (empirical tight-binding and pseudopotential) calculations have found this compound to be either a semimetal or a zero-gap semiconductor, the present charge self-consistent calculation, based on the local-density approximation (LDA) within the density-functional theory, shows that it is a narrow gap semiconductor. Contrary to the previous suggestions, we show that the simple cubic symmetry does not prohibit the appearance of an energy gap. We argue that this LDA gap, obtained with the scalar-relativistic LMTO-ASA (atomic-sphere approximation) method, should decrease due to spin-orbit coupling and an estimate of this is provided. It is also shown that a transition from simple cubic to tetragonal phase should lower the gap, but not significantly. The results of the present calculation are consistent with the experimental data available on this compound.
引用
收藏
页码:4276 / 4280
页数:5
相关论文
共 16 条
[1]  
Andersen O. K., 1986, ELECT BAND STRUCTURE
[2]   LINEAR METHODS IN BAND THEORY [J].
ANDERSEN, OK .
PHYSICAL REVIEW B, 1975, 12 (08) :3060-3083
[3]  
ANDERSEN OK, 1985, HIGHLIGHTS CONDENSED, P59
[4]   Theory of Brilloum zones and symmetry properties of wave functions in crystals [J].
Bouckaert, LP ;
Smoluchowski, R ;
Wigner, E .
PHYSICAL REVIEW, 1936, 50 (01) :58-67
[5]   LUMINESCENCE AND ELECTRICAL-CONDUCTIVITY OF CSSNBR3 AND RELATED PHASES [J].
CLARK, SJ ;
FLINT, CD ;
DONALDSON, JD .
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1981, 42 (03) :133-135
[6]  
CRACKNELL AP, 1968, APPLIED GROUP THEORY
[7]  
HAHN T, 1987, INT TABLES CRYSTALLO, P662
[8]  
Herman F., 1963, ATOMIC STRUCTURE CAL
[9]   INHOMOGENEOUS ELECTRON-GAS [J].
RAJAGOPAL, AK ;
CALLAWAY, J .
PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919
[10]  
KNOX RS, 1964, SOLID STATE PHYS S