Diagonal parameter shifts due to nearest-neighbor displacements in empirical tight-binding theory

Physical Review B - Condensed Matter and Materials Physics

Volumn 66, Issue 12, 2002, Pages 1252071-1252076

  Boykin, Timothy B ^a   Klimeck, Gerhard ^b   Bowen, R Chris ^b   Oyafuso, Fabiano ^b  

^a UNIVERSITY OF ALABAMA IN HUNTSVILLE   (United States)

^b CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ZINC;

ARTICLE; CALCULATION; MATHEMATICAL MODEL; QUANTUM MECHANICS; SEMICONDUCTOR; THEORY;

EID: 0042999324     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.66.125207     Document Type: Article

References (18)

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8. Typical values for the exponent η 7 are in the range 1-4. In the literature there seems to be some ambiguity regarding the use of the terms "biaxial" and "uniaxial." Here we employ the terminology of Refs. 3 and 14, as defined in detail in Sec III of the present text.
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13. Gerhard Klimeck, R. Chris Bowen, Timothy B. Boykin, Carlos Salazar-Lazaro, Thomas A. Cwik, and Adrian Stoica, Superlattices Microstruct. 27, 77 (2000); Gerhard Klimeck, R. Chris Bowen, Timothy B. Boykin, and Thomas A. Cwik, ibid. 27, 519 (2000).
14. Gerhard Klimeck, Fabiano Oyafuso, Timothy B. Boykin, R. Chris Bowen, and Paul von Allmen, J. Comp. Mod. Eng. Sci. (in press).
15. Chris G. Van de Walle, Phys. Rev. B 39, 1871 (1989); F. H. Pollack and M. Cardona, Phys. Rev. 172, 816 (1968). Because Van de Walle gives low-temperature parameters, we have reduced the kp conduction-band energy (to equalize zero pressure gaps) and then uniformly shifted all kp band edges to align them with our edges at zero pressure.
16. Chris G. Van de Walle, Phys. Rev. B 39, 1871 (1989); F. H. Pollack and M. Cardona, Phys. Rev. 172, 816 (1968). Because Van de Walle gives low-temperature parameters, we have reduced the kp conduction-band energy (to equalize zero pressure gaps) and then uniformly shifted all kp band edges to align them with our edges at zero pressure.
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18. Available experimental data are taken from Semiconductors: Group IV Elements and III-V Compounds, edited by O. Madelung (Springer, New York, 1991). Note in particular that room-temperature values of the indirect gaps are generally not well known. We therefore assume that the room-temperature Γ-L and Γ-X separations are the same as the low-temperature values. In addition, many effective masses, especially those of the X- and L-valleys, are not definitively known for InAs. Here we have chosen target values typical of other III-V materials. Finally, the InAs-GaAs valence-band offset built into our parameters has not been precisely determined. Our target value has given good results in multiband transport simulations of resonant tunneling diodes and other one-dimensional quantum-confinement structures.