Temat: 71.20.Cf - Prolib Integro

Skocz do pozycji: 1.

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.
Tematy:: 71.20.Cf
71.25.Pi; Pokaż więcej
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Powiązania:: https://bibliotekanauki.pl/articles/1943944.pdf Link otwiera się w nowym oknie
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.
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 2.

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.
Tematy:: 71.20.-b
71.20.Cf
71.70.-d; Pokaż więcej
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Powiązania:: https://bibliotekanauki.pl/articles/1950806.pdf Link otwiera się w nowym oknie
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.
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 3.

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.
Tematy:: 71.20.-b
71.70.-d
71.20.Cf; Pokaż więcej
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Powiązania:: https://bibliotekanauki.pl/articles/1934068.pdf Link otwiera się w nowym oknie
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.
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 4.

Tytuł:: Study of Mo-Ni Alloys by X-Ray Spectroscopies
Autorzy:: Ławniczak-Jabłońska, K.
Heinonen, M.
Inoue, J.
Tohyama, T.
Tematy:: 71.20.Cf
78.70.En
79.60.-i; Pokaż więcej
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Powiązania:: https://bibliotekanauki.pl/articles/1924333.pdf Link otwiera się w nowym oknie
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.
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 5.

Tytuł:: A New Approach to Deriving Interatomic Many-Body Interactions in Metals
Autorzy:: Gurskii, Z.
Krawczyk, J.
Tematy:: 71.15.Nc
71.15.Hx
34.20.Cf; Pokaż więcej
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Powiązania:: https://bibliotekanauki.pl/articles/1992708.pdf Link otwiera się w nowym oknie
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.
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 6.

Tytuł:: Exchange Charge Model for $Fe^{3+}:LiAl_{5}O_{8}$
Autorzy:: Vaida, M.
Avram, C.
Tematy:: 71.70.Ch
78.20.Bh
34.20.Cf
71.70.-d; Pokaż więcej
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Powiązania:: https://bibliotekanauki.pl/articles/1791224.pdf Link otwiera się w nowym oknie
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.
Dostawca treści:: Biblioteka Nauki

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