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4
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0343019206
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Quantum Dielectric Theory of Electronegativity in Covalent Systems. II. Ionization Potentials and Interband Transition Energies
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J. Vac. Sci. Technol. B, 3, 1240
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(1964)
Physical Review
, vol.187
, pp. 1007
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Van Vechten, J.A.1
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9
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85069427136
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W. A. Harrison, Electronic Structure and Properties of Solids (Freeman, San Francisco, 1980), pp. 74–80; A. A. Levin, Solid State Quantum Chemistry (McGraw Hill, New York, 1977).
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14
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85069427031
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We evaluate the tight-binding expressions of Eqs. (2)–(5) using semirelativistic local-density orbital energies calculated with the Hedin-Lundqvist exchange correlation. The input data are s energies \(mi15.43, \(mi6.31, \(mi6.04, \(mi7.21, \(mi14.77, \(mi7.91, \(mi9.25, and \(mi8.56 eV; and p energies \(mi6.19, \(mi1.31, \(mi1.41, \(mi1.26, \(mi5.42, \(mi2.86, \(mi2.82, and 2.78 eV for Te, Zn, Cd, Hg, As, Al, Ga, and In, respectively. Vpp is taken from Ref. 4c. Combination of relativistic with nonrelativistic (Hartree-Fock) orbital energies (Ref. 4c) has previously produced erroneous results for the CdTe-HgTe pair. Relativistic orbital energies produce better results for GaAs-InAs than those given in Ref. 4c.
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20
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85069427841
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The spin-orbit–corrected Δ EVBM is obtained by our adding Δ0 / 3 to each compound, where Δ0 is the calculated spin-orbit splitting at VBM. The calculated Δ0 are 0.89, 0.87, 0.79, 0.34, and 0.30 eV for ZnTe, CdTe, HgTe, GaAs, and AlAs, respectively.
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22
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85069427223
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In estimating the charge transfer radius RA we note that, in the formation of ABC2 from AC + BC, the charge transfer ( Δ q - Δ Q) occurs on the cation sublattice. Since cation radii are smaller than anion radii in these systems, RA < d/2.
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23
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85069427542
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C. K. Shih, J. A. Silberman, A. K. Wahi, G. P. Carey, I. Lindau, W. E. Spicer, and A. Sher [Proceedings of the U.S. Workshop on Mercury Cadmium Telluride, Dallas, TX, October 1986, edited by G. Lucovsky, J. Vac. Sci. Technol. A (to be published)] have indeed observed that if cation core levels are assumed to be unshifted in the alloying process ( Δ V ¯A apeq2 0), the composition variation of the energy difference between VBM and core level in the Hg1-x Cdx Te_ system gives the same band offset as that measured directly (Ref. 1).
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