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On the Anharmonic Polaronic Model

100%
Acta Physica Polonica A
|
1992
|
vol. 82
|
issue 5
773-776
EN
Anharmonic polaronic model is considered. The model consists of the electronic subsystem, described within the extended Hubbard model, coupled to anharmonic local phonons. By the canonical Holstein-Lang-Firsov transformation the electron-phonon interaction term is ruled out and, then, the effective electronic Hamiltonian is obtained by averaging over the ground state of the phononic subsystem. It is shown that anharmonicity introduces two main additional factors as compared with the harmonic case. First, the band narrowing factor is less rapidly decaying function of the electron-phonon interaction strength. Second, anharmonicity introduces further renormalization of the on- and intersite interaction between fermions.
EN
Using a self-consistent Korringa-Kohn-Rostoker Green function method and the local density approximation for the exchange and correlation poten­tials, we calculated the electronic structure and the corresponding densi­ties of states for two semiconducting compounds that exist in both cubic (zinc-blende) and hexagonal (wurtzite and NiAs-type) crystal structures, i.e., for CdSe and MnTe. Due to the use of the same method of calculation for both structures a comparison between the obtained results and finding the factors that determine the difference between the properties of these two phases are possible. The presented local density approximation-Korringa­-Kohn-Rostoker results might be of importance for the understanding of the factors that determine the relative stability of different phases of semicon­ducting compounds.
7
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Indirect RKKY-Type Interaction by Direct Oxygen Hopping

51%
EN
The three-band Emery model, describing the holes in the CuO_{2} planes of the high-temperature superconducting oxides, is considered. The model includes the direct oxygen-oxygen hopping integral t_{pp}. The exact Bogolyubov transformation is used to exclude one oxygen band and obtain a two-dimensional Anderson model. Afterward, the effective Hamiltonian is obtained by eliminating the second oxygen band with the use of two approximate canonical transformations. The effective Hamiltonian describes the spins residing on the copper sites and interacting through an indirect interaction J_{SX}(R), where R is the distance between two copper ions. J_{SX}(R) depends on the doping rate δ and is a decaying function of R. Numerical results for J_{SX}(R) are given for different doping rates δ for the case of parabolic bands. The obtained interaction J_{SX}(R), when added to the original antiferromagnetic interaction (present in oxides at δ = 0), might lead to a frustration of the long-range antiferromagnetic ordering upon doping.
EN
We calculate formation energy and electronic structure of ultrathin (001)II-VI/IV semiconductor superlattices using the Korringa-Kohn-Rosto­ker all-electron method. Formation energies (∆H) are 2.18 eV for (Ge_{2})_{1}(ZnSe)_{1} and 1.50 eV for (ZnS)_{1}(Si_{2})_{1}. The results of this work are significantly different from these by Ferraz and Srivastava who obtained ∆H = 0.88 eV for (001)(Ge_{2})_{1}(ZnSe)_{1} and moreover the one-layer super-lattices are metallic, which confirms the results by Ohno and Ito. The large formation energies surely lead to interfacial instability.
9
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Random Microscopic Model of Quaternary Alloys

51%
EN
A random model of microscopic structure of zinc-blende type A_{1-x}B_{x}C_{1-y}D_{y} quaternary alloys, based entirely on the elastic bond-stretching and bond-bending forces of two-element components AC, AD, BC, and BD, was constructed. The model was applied to Cd_{1-x}Mn_{x}Te_{1-y}Se_{y} quaternary alloys and the calculated nearest-neighbor distances were compared with the experimental data. Additionally, a possibility of particle exchange (within each sublattice) was included into the model and a possibility of studying the preferential coordination was discussed.
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