Ab initio calculation of electronic properties of alloys

The electronic properties of the wide-band-gap semiconducting ordered alloys (for x = 0.0, 0.25, 0.50, 0.75 and 1.0) and the random alloys have been investigated by using a full-potential self-consistent linear muffin tin orbital (LMTO) method. The calculated direct band gap for random distribution of cation nearest-neighbour tetrahedral clusters in the alloys for any arbitrary concentration x is seen to show a quite linear variation in agreement with the experiment. On the other hand, the indirect band gap remains invariant. We observe a direct to indirect band gap crossover at x = 0.59. The band gap bowing is seen to be very small.

[1]  S. J. Berkowitz,et al.  Epitaxial growth and characterization of zinc‐blende gallium nitride on (001) silicon , 1992 .

[2]  M. Methfessel,et al.  Elastic constants and phonon frequencies of Si calculated by a fast full-potential linear-muffin-tin-orbital method. , 1988, Physical review. B, Condensed matter.

[3]  Rustum Roy,et al.  Materials Research Society , 1984 .

[4]  Masashi Mizuta,et al.  Low Temperature Growth of GaN and AlN on GaAs Utilizing Metalorganics and Hydrazine , 1986 .

[5]  S. Misawa,et al.  Properties of AlxGa1−xN films prepared by reactive molecular beam epitaxy , 1982 .

[6]  Robert F. Davis,et al.  Growth of cubic phase gallium nitride by modified molecular‐beam epitaxy , 1989 .

[7]  G. A. Slack,et al.  Elastic properties of aluminum nitride , 1986 .

[8]  Fukumoto,et al.  First-principles calculation of the structural, electronic, and vibrational properties of gallium nitride and aluminum nitride. , 1993, Physical review. B, Condensed matter.

[9]  R. Davis III-V nitrides for electronic and optoelectronic applications , 1991, Proc. IEEE.

[10]  M. Schlüter,et al.  Density-Functional Theory of the Energy Gap , 1983 .

[11]  S. Nakamura,et al.  Highly P-Typed Mg-Doped GaN Films Grown with GaN Buffer Layers , 1991 .

[12]  I. Gorczyca,et al.  Band structure and high-pressure phase transition in GaN , 1991 .

[13]  Scheffler,et al.  Electronic and structural properties of GaN by the full-potential linear muffin-tin orbitals method: The role of the d electrons. , 1993, Physical review. B, Condensed matter.

[14]  R. Davis Thin films and devices of diamond, silicon carbide and gallium nitride , 1993 .

[15]  Shirley,et al.  Quasiparticle band structure of AlN and GaN. , 1993, Physical review. B, Condensed matter.

[16]  J. Connolly,et al.  Density-functional theory applied to phase transformations in transition-metal alloys , 1983 .

[17]  M. Tiwari,et al.  Van Hove singularity scenario and hole concentration in high-Tc HgBa2CaCu2O6+δ superconductor. Pressure effects , 1994 .

[18]  Lu,et al.  Zinc-blende-wurtzite polytypism in semiconductors. , 1992, Physical review. B, Condensed matter.

[19]  Timothy J. Drummond,et al.  Predicted elastic constants and critical layer thicknesses for cubic phase AlN, GaN, and InN on β‐SiC , 1991 .

[20]  Suski,et al.  Pressure studies of gallium nitride: Crystal growth and fundamental electronic properties. , 1992, Physical review. B, Condensed matter.

[21]  Agrawal,et al.  Ab initio calculation of the electronic, structural, and dynamical properties of Zn-based semiconductors. , 1994, Physical review. B, Condensed matter.

[22]  Martins,et al.  Atomic structure and ordering in semiconductor alloys. , 1985, Physical review. B, Condensed matter.

[23]  Godby,et al.  Accurate exchange-correlation potential for silicon and its discontinuity on addition of an electron. , 1986, Physical review letters.

[24]  Lars Hedin,et al.  Explicit local exchange-correlation potentials , 1971 .

[25]  John P. Perdew,et al.  Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities , 1983 .

[26]  P. Perry,et al.  The optical absorption edge of single‐crystal AlN prepared by a close‐spaced vapor process , 1978 .

[27]  Ruoff,et al.  High-pressure structure of gallium nitride: Wurtzite-to-rocksalt phase transition. , 1993, Physical review. B, Condensed matter.

[28]  Chan,et al.  First-principles total-energy calculation of gallium nitride. , 1992, Physical review. B, Condensed matter.

[29]  Ueno,et al.  Stability of the wurtzite-type structure under high pressure: GaN and InN. , 1994, Physical review. B, Condensed matter.

[30]  H. Amano,et al.  P-Type Conduction in Mg-Doped GaN Treated with Low-Energy Electron Beam Irradiation (LEEBI) , 1989 .

[31]  Perlin,et al.  Raman scattering and x-ray-absorption spectroscopy in gallium nitride under high pressure. , 1992, Physical review. B, Condensed matter.

[32]  W. Wettling,et al.  Elastic constants and refractive index of boron phosphide , 1984 .

[33]  D. E. Hill,et al.  WIDE BAND GAP SEMICONDUCTORS. , 1964 .

[34]  Segall,et al.  Electronic structure and equilibrium properties of GaxAl1-xN alloys. , 1993, Physical review. B, Condensed matter.

[35]  M. Paisley,et al.  Luminescence and lattice parameter of cubic gallium nitride , 1992 .

[36]  F. Ducastelle,et al.  Generalized cluster description of multicomponent systems , 1984 .

[37]  Harrison Coulomb interactions in semiconductors and insulators. , 1985, Physical review. B, Condensed matter.