Empirical spds* tight-binding calculation for cubic semiconductors: General method and material parameters

被引:635
作者
Jancu, JM
Scholz, R
Beltram, F
Bassani, F
机构
[1] Scuola Normale Super Pisa, I-56126 Pisa, Italy
[2] Ist Nazl Fis Mat, I-56126 Pisa, Italy
来源
PHYSICAL REVIEW B | 1998年 / 57卷 / 11期
关键词
D O I
10.1103/PhysRevB.57.6493
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
An empirical tight-binding method for tetrahedrally coordinated cubic materials is presented and applied to group-IV and III-V semiconductors. The present spds* method extends existing calculations by the inclusion of all five d orbitals per atom in the basis set. On-site energies and two-center integrals between nearest neighbors in the Hamiltonian are fitted to measured energies, pseudopotential results, and the free-electron band structure. We demonstrate excellent agreement with pseudopotential calculations up to about 6 eV above the valence-band maximum even without inclusion of interactions with more distant atoms and three-center integrals. The symmetry character of the Bloch functions at the X point is considerably improved by the inclusion of d orbitals. Density of states, reduced masses, and deformation potentials are correctly reproduced.
引用
收藏
页码:6493 / 6507
页数:15
相关论文
共 46 条
[41]   Pseudopotential-based multiband k center dot p method for similar to 250000-atom nanostructure systems [J].
Wang, LW ;
Zunger, A .
PHYSICAL REVIEW B, 1996, 54 (16) :11417-11435
[42]   BAND-GAPS AND SPIN-ORBIT-SPLITTING OF ORDERED AND DISORDERED ALXGA1-XAS AND GAASXSB1-X ALLOYS [J].
WEI, SH ;
ZUNGER, A .
PHYSICAL REVIEW B, 1989, 39 (05) :3279-3304
[43]  
YU PY, 1996, FUNDAMENTS SEMICONDU
[44]  
ZHU X, 1991, PHYS REV B, V39, P7840
[45]   ABINITIO CALCULATION OF PRESSURE COEFFICIENTS OF BAND-GAPS OF SILICON - COMPARISON OF THE LOCAL-DENSITY APPROXIMATION AND QUASIPARTICLE RESULTS [J].
ZHU, XJ ;
FAHY, S ;
LOUIE, SG .
PHYSICAL REVIEW B, 1989, 39 (11) :7840-7847
[46]   1ST-PRINCIPLES NONLOCAL-PSEUDOPOTENTIAL APPROACH IN THE DENSITY-FUNCTIONAL FORMALISM .2. APPLICATION TO ELECTRONIC AND STRUCTURAL-PROPERTIES OF SOLIDS [J].
ZUNGER, A ;
COHEN, ML .
PHYSICAL REVIEW B, 1979, 20 (10) :4082-4108