In this paper, we investigated the structural, electronic and optical properties of InAs, InN and InP binary compounds and their related ternary and quaternary alloys by using the full potential linearized augmented p...In this paper, we investigated the structural, electronic and optical properties of InAs, InN and InP binary compounds and their related ternary and quaternary alloys by using the full potential linearized augmented plane wave（FP-LAPW）method based on density functional theory（DFT）. The total energies, the lattice parameters, and the bulk modulus and its first pressure derivative were calculated using different exchange correlation approximations. The local density approach（LDA） and Tran–Blaha modified Becke–Johnson（TB-m BJ） approximations were used to calculate the band structure.Nonlinear variations of the lattice parameters, the bulk modulus and the band gap with compositions x and y are found.Furthermore, the optical properties and the dielectric function, refractive index and loss energy were computed. Our results are in good agreement with the validated experimental and theoretical data found in the literature.展开更多
Discussions were made of the principle,method and computer program for drawing the pre- dominance diagrams of the bi-metal co-existed system M_1-M_2-x-y in which the multi-me- tallic compounds may be produced by inter...Discussions were made of the principle,method and computer program for drawing the pre- dominance diagrams of the bi-metal co-existed system M_1-M_2-x-y in which the multi-me- tallic compounds may be produced by interaction between compounds of both metals.The formation of zinc ferrite and its stable region have been analyzed through drawing Zn-Fe-S-O system predominance diagrams.The availability of the diagram is given the di- rection to roast the zinc sulfide ore as well.展开更多
基金supported by the Deanship of Scientific Research at King Saud University Group(Grant No.PRG-1437-39)
文摘In this paper, we investigated the structural, electronic and optical properties of InAs, InN and InP binary compounds and their related ternary and quaternary alloys by using the full potential linearized augmented plane wave（FP-LAPW）method based on density functional theory（DFT）. The total energies, the lattice parameters, and the bulk modulus and its first pressure derivative were calculated using different exchange correlation approximations. The local density approach（LDA） and Tran–Blaha modified Becke–Johnson（TB-m BJ） approximations were used to calculate the band structure.Nonlinear variations of the lattice parameters, the bulk modulus and the band gap with compositions x and y are found.Furthermore, the optical properties and the dielectric function, refractive index and loss energy were computed. Our results are in good agreement with the validated experimental and theoretical data found in the literature.
文摘Discussions were made of the principle,method and computer program for drawing the pre- dominance diagrams of the bi-metal co-existed system M_1-M_2-x-y in which the multi-me- tallic compounds may be produced by interaction between compounds of both metals.The formation of zinc ferrite and its stable region have been analyzed through drawing Zn-Fe-S-O system predominance diagrams.The availability of the diagram is given the di- rection to roast the zinc sulfide ore as well.
