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ELECTRONIC STRUCTURES OF (CdSe)_n/(ZnSe)_m STRAINED-LAYER SUPERLATTICES

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Acta Metallurgica Sinica(English Letters) 1997年第1期10卷 10-16页

作者： HL. Huang J.H Xing G.L. Liu and G.Y Zhang(Department of Electrouic Science and Engineering, Liaoning University Shenyang 110036, China)(Department of Physics, Liaoning University Shenyang 110036, China)(Shenyang Polytechnic University Shenyan 110023, Chin Liaoning Univ Shenyang China

The electronic structures of (CdSe)n/(ZnSe)m strained-lager soperfattice (SLS) were investigated by the recursion method in the tight-bindiop opproximation. The total,local, and partial density of states were calculated for n=1, m=*** total density of states (TDOS) for bulk CdSe, ZnSe and n=1, 3, m=1, 3, 5, for SLS were *** energy, the band gap, the valence of an atom, and the ionization potential and the electron affinity were discassed.

关键词： density of state strained layer superlattice CdSe/ZnSe fermi energy band gap

Electron Dispersion in Liquid Alkali and Their Alloys

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Communications in Theoretical Physics 2010年第7期54卷 159-166页

作者： Aditya M.Vora Humanities and Social Science Department S.T.B.S.College of Diploma Engineering

Ashcroft＇s local empty core （EMC） model pseudopotential in the second-order perturbation theory is used to study the electron dispersion relation, the fermi energy, and deviation in the fermi energy from free electron value for the liquid alkali metals and their equiatomic binary alloys for the first time. In the present computation, the use of pseudo-alloy-atom model （PAA） is proposed and found successful. The influence of the six different forms of the local field correction functions proposed by Hartree （H）, Vashishta Singwi （VS）, Taylor （T）, lehimaru-Utsumi （IU）, Farid et al. （F）, and Sarkar et al. （S） on the aforesaid electronic properties is examined explicitly, which reflects the varying effects of screening. The depth of the negative hump in the electron dispersion of liquid alkalis decreases in the order Li --→ K, except for Rb and Cs, it increases. The results of alloys are in predictive nature.

关键词： pseudopotential fermi energy electron dispersion curves local field correction functions alkalimetals and their alloys

The Electronic Structure and Formation Energies of Ni-doped CuAlO2 by Density Functional Theory Calculation

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Chinese Physics Letters 2014年第3期31卷 118-121页

作者： XU Ying LI Fei SHENG Wei NIE Guo-Zheng YUAN Ding-Wang School of Physics Hunan University of Science and Technology Xiangtan 411202 Department of Education Science Hunan First Normal University Changsha 410205 College of Materials Science and Engineering Hunan University Changsha 410082

The electronic structure and formation energies of Ni-doped CuAlO2 are calculated by first-principles calculations. Our results show that Ni is good for p-type doping in CuAlO2. When Ni is doped into CuAlO2, it prefers to substitute Al-site. NiAl is a shallow acceptor, while NiCu is a deep acceptor and its formation energy is high. Further electronic structure calculations show that strong hybridization happens between Ni-3d and O-2p states for Ni substituting Al-site, while localized Ni-3d states are found for Ni substituting Cu-site.

关键词： SEMICONDUCTOR doping RESEARCH DENSITY functional theory fermi energy ELECTRONIC structure -- Research PHYSICS research

HYDROGEN IN Pd-In ALLOYS

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Acta Metallurgica Sinica(English Letters) 1996年第5期9卷 367-372页

作者： Y.L. Chen(Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China)

The equilibrium p-c-T data were determined by a microbalance in a vacuum system at hydrogen pressures up to 3.5 MPa on four Pd-In alloys between 3.64 and 14.53 at. % In as well as on Pure Pd. The results are similar to those obtained on the analogous alloys Pd-Ag and Pd-Sn and are interpreted in the same manner. In has two opposing effects upon the solubility of H in the Pd alloys, i.e., increase of the fermi energy upon the donation of valence electrons and a lattice dilatation. At valence electron concentrations below 0.5, the lattice dilatation predominates and the H solubility is increased with addition of In. At valence electron concentrations above 0.5, the influence of the elevated fermi energy predominates and the H solubility is lowered by addition of In. The molar enthalpy of Pd hydriding at infinite dilution is strongly increased with increasing In content, but the molar entropy is not nearly as much affected by the Presence of In. The excess chemical potential of hydrogen at small hydrogen concentrations and at a given temperature increases with an increase of In content. The apparent H-H attractive interaction energy, W H-H, is decreased by the presence of In. The trend is also similar to that found for the Pd-Ag-H and Pd-Sn-H system.

关键词： Pd-In alloy valence electron lattice dilatation fermi energy

FORMATION OF HEXAGONAL Co_(2—3)C IN Co BY CARBON ION IMPLANTATION

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Acta Metallurgica Sinica(English Letters) 1992年第2期5卷 137-140页

作者： WANG Jian WU Xingfang CHEN Xunping CAI Jun University of Science and Technology Beijing,Beijing,China LIU Baixin Tsinghua University,Beijing,China FANG Zhengzhi Beijing Institute of Space Physics,Academia Sinica,Beijing,China Univ of Science and Technology Beijing Beijing China

Co thin films were subjected to 50 keV carbon ion *** the dose of 2.5× 10^(17)/cm^2,a hexagonal Co-carbide phase was observed for the first *** lattice con- stants from electron diffraction are a=0.2685 nm and c=0.4335 *** phase does not dis- appear until the dose of 9×10^(17)/cm^*** spectra showed that the stoichiometry was Co_(2-3)*** behavior of the ferromagnetic carbides along the descending sequence of Ni-Fe-Co by fermi energy of solids was ***,based on the kinetic con- dition of phase transformation and the band theory of solids,a possible explanation about the difference of the results of ion-metallurgy and thermal metallurgy was proposed.

关键词： ion implantation phase fermi energy Co Co_(2_3)C