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    Wyświetlanie 1-6 z 6
    Tytuł:
    Electronic Structure of KMgH$\text{}_{3}$, KMgH$\text{}_{2}$F, KMgF$\text{}_{3}$ with the Perovskite Structure
    Autorzy:
    Balawender, R.
    Gupta, M.
    Orgaz, E.
    Komorowski, L.
    Powiązania:
    https://bibliotekanauki.pl/articles/1943944.pdf
    Data publikacji:
    1995-12
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.20.Cf
    71.25.Pi
    Opis:
    The electronic structures of fluoroperovskite KMgF$\text{}_{3}$, hydridoperovskite KMgH$\text{}_{3}$ and the dihydrido-fluoro derivated KΜgH$\text{}_{2}$F have been investigated. The energy bands, density of electronic states and partial wave analysis of the density of electronic states have been determined by means of the non-self-consistent augmented plane wave method with the von Barth-Hedin parametrization for the exchange-correlation term. Our results indicate that all three compounds are ionic insulators. Replacing the hydrogen atom by fluorine atom leads to increasing in the energy gap.
    Źródło:
    Acta Physica Polonica A; 1995, 88, 6; 1133-1141
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Electronic Structure of Zinc-Blende Zn$\text{}_{0.5}$Co$\text{}_{0.5}$Se: Theoretical Study
    Autorzy:
    Hołda, A.
    Markowski, R.
    Dębowska, D.
    Kisiel, A.
    Zimnal-Starnawska, M.
    Piacentini, M.
    Zema, N.
    Lama, F.
    Powiązania:
    https://bibliotekanauki.pl/articles/1950806.pdf
    Data publikacji:
    1996-10
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.20.-b
    71.20.Cf
    71.70.-d
    Opis:
    In this paper we present partial densities of states for spin-polarized antiferromagnetic phase of Zn$\text{}_{0.5}$Co$\text{}_{0.5}$Se as well as schematic layouts of the bands, obtained using the ab initio self-consistent semi-relativistic linear muffin tin orbital method. We also present, from theoretical point of view, the analysis of influence of the transition metal cobalt on the electronic structure of a pure ZnSe.
    Źródło:
    Acta Physica Polonica A; 1996, 90, 4; 817-820
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Electronic Structure of Zinc-Blende Zn$\text{}_{0.5}$V$\text{}_{0.5}$Se: Theoretical Study
    Autorzy:
    Markowski, R.
    Hołda, A.
    Dębowska, D.
    Kisiel, A.
    Zimnal-Starnawska, M.
    Piacentini, M.
    Zema, N.
    Lama, F.
    Powiązania:
    https://bibliotekanauki.pl/articles/1934068.pdf
    Data publikacji:
    1995-11
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.20.-b
    71.70.-d
    71.20.Cf
    Opis:
    In this paper we present a comprehensive study of electronic structure of Zn$\text{}_{0.5}$V$\text{}_{0.5}$Se from the theoretical point of view. Partial and total density of states for spin-polarized antiferromagnetic phase of Zn$\text{}_{0.5}$V$\text{}_{0.5}$Se as well as schematic layouts of the bands have been obtained using the ab initio self-consistent semirelativistic linear muffin-tin orbital method.
    Źródło:
    Acta Physica Polonica A; 1995, 88, 5; 1023-1027
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Study of Mo-Ni Alloys by X-Ray Spectroscopies
    Autorzy:
    Ławniczak-Jabłońska, K.
    Heinonen, M.
    Inoue, J.
    Tohyama, T.
    Powiązania:
    https://bibliotekanauki.pl/articles/1924333.pdf
    Data publikacji:
    1993-01
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.20.Cf
    78.70.En
    79.60.-i
    Opis:
    Band structure investigations of the random MoNi$\text{}_{4}$ and MoNi$\text{}_{3}$ alloys, performed by emission and photoelectron spectroscopy, is reported. The X-ray emission and X-ray photoelectron spectra allowed to study the occupied valence band states below Fermi level. These techniques gave the full description of changes in the density of valence electron states distribution due to substitution of Mo atoms into the fcc Ni lattice up to 25 at%. The analysis of the emission and photoelectron spectra led to clear distinction between the changes in spectra caused by density of states structure and by additional effects involved in creation of the particular spectra. The experimental data are compared with the density of states calculated using coherent potential approximation and linear muffin-tin orbital methods.
    Źródło:
    Acta Physica Polonica A; 1993, 83, 1; 115-124
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    A New Approach to Deriving Interatomic Many-Body Interactions in Metals
    Autorzy:
    Gurskii, Z.
    Krawczyk, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/1992708.pdf
    Data publikacji:
    1998-10
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.15.Nc
    71.15.Hx
    34.20.Cf
    Opis:
    An original method of treating the kinetic and exchange-correlation energies functionals in terms of many particle interactions was developed. It is based on utilizing the local density approximation. The total electron density, extracted from the ab initio band structure calculations, is expressed as a linear superposition of contributions from the individual pseudoions embedded in the uniform background. The explicit expressions for the pair and triplet potentials are presented. The general form for the part of the pair interatomic interactions caused by the kinetic and the exchange-correlation effects is obtained. Relationship between the developing approach and the perturbation theory in pseudopotential is analysed. Unlike the perturbation theory the advanced approach allows one to calculate accurately the so-called reducible contributions to the pair potential arising from the n -particle (n>2) interactions. It corresponds to summing certain series in pseudopotential. Contribution of the electron-nonlocal pseudopotential interactions to the pair interatomic ones is considered within the concept of the fully separable pseudopotentials.
    Źródło:
    Acta Physica Polonica A; 1998, 94, 4; 671-682
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Exchange Charge Model for $Fe^{3+}:LiAl_{5}O_{8}$
    Autorzy:
    Vaida, M.
    Avram, C.
    Powiązania:
    https://bibliotekanauki.pl/articles/1791224.pdf
    Data publikacji:
    2009-10
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.70.Ch
    78.20.Bh
    34.20.Cf
    71.70.-d
    Opis:
    The aim of this paper is the theoretical investigation of $Fe^{3+}$ doped in the ordered phase of $LiAl_{5}O_8$. We used the shell model and pair potential approximation to optimize the geometric structure of $LiAl_{5}O_{8}$. This approach enables the modeling of the crystal field parameters of $LiAl_{5}O_8$ and then calculates the energy levels scheme of $Fe^{3+}$ ions doped in tetrahedral sites in the title crystal. Consistent crystal field analysis and the energy level splittings for $LiAl_{5}O_{8}$ doped with $Fe^{3+}$ ions was performed in the frame of the exchange charge model of crystal field. The comparison of the theoretically obtained results for energy levels with the experimental data, yields satisfactory agreement and confirms the validity of the exchange charge model.
    Źródło:
    Acta Physica Polonica A; 2009, 116, 4; 541-543
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-6 z 6

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