scholarly journals Особенности электронной структуры интерметаллических соединений CeNi-=SUB=-4-=/SUB=-M (M=Fe, Co, Ni, Cu)

2018 ◽  
Vol 60 (3) ◽  
pp. 461
Author(s):  
А.В. Лукоянов ◽  
А.А. Широков
Keyword(s):  
Electronic Structure ◽  
Fermi Level ◽  
Total Energy ◽  
Electronic State ◽  
Magnetic Moments ◽  
State Density ◽  
Total Density ◽  
Substitutional Impurity ◽  
Self Consistent ◽  
Electronic State Density

AbstractThe evolution of the electronic structure of CeNi_4M (M = Fe, Co, Ni, Cu) intermetallics depending on the type of nickel substitutional impurity is explored. We have calculated band structures of these compounds and considered options of substituting one atom in nickel 3 d sublattice in both types of crystallographic positions: 2 c and 3 g . The analysis of total energy self-consistent calculations has shown that positions of 2 c type are more energetically advantageous for single iron and cobalt impurities, whereas a position of 3 g type is better for a copper impurity. The Cu substitutional impurity does not change either the nonmagnetic state of ions or the total density at the Fermi level states. Fe and Co impurities, on the contrary, due to their considerable magnetic moments, induce magnetization of 3 d states of nickel and cause significant changes in the electronic state density at the Fermi level.

scholarly journals X-ray spectroscopy study of ThO2 and ThF4

2010 ◽  
Vol 25 (1) ◽  
pp. 8-12
Author(s):  
Anton Teterin ◽  
Mikhail Ryzhkov ◽  
Yury Teterin ◽  
Ernst Kurmaev ◽  
Konstantin Maslakov ◽  
...  
Keyword(s):  
Binding Energy ◽  
Energy Range ◽  
Density Distribution ◽  
Electronic State ◽  
Electronic States ◽  
State Density ◽  
Molecular Orbitals ◽  
Spectral Structure ◽  
X Ray ◽  
Electronic State Density

The structure of the X-ray photoelectron, X-ray O(F)Ka-emission spectra from ThO2 and ThF4 as well as the Auger OKLL spectra from ThO2 was studied. The spectral structure was analyzed by using fully relativistic cluster discrete variational calculations of the electronic structure of the ThO8 D4h) and ThF8 (C2) clusters reflecting thorium close environment in solid ThO2 and ThF4. As a result it was theoretically found and experimentally confirmed that during the chemical bond formation the filled O(F)2p electronic states are distributed mainly in the binding energy range of the outer valence molecular orbitals from 0-13 eV, while the filled O(F)2s electronic states - in the binding energy range of the inner valence molecular orbitals from 13-35 eV. It was shown that the Auger OKLL spectral structure from ThO2 characterizes not only the O2p electronic state density distribution, but also the O2s electronic state density distribution. It agrees with the suggestion that O2s electrons participate in formation of the inner valence molecular orbitals, in the binding energy range of 13-35 eV. The relative Auger OKL2-3L2-3 peak intensity was shown to reflect quantitatively the O2p electronic state density of the oxygen ion in ThO2.

Surface magnetic moments and electronic structure of Cr(100), Fe(100), and Ni(100) near the Fermi level

1995 ◽  
Vol 331-333 ◽  
pp. 1388-1393 ◽  
Author(s):  
A.A. Ostroukhov ◽  
V.M. Floka ◽  
V.T. Cherepin
Keyword(s):  
Electronic Structure ◽  
Fermi Level ◽  
Magnetic Moments

Electronic state density of highly conducting polyacetylene

1991 ◽  
Vol 41 (1-2) ◽  
pp. 117-120 ◽  
Author(s):  
Y. Nogami ◽  
H. Kaneko ◽  
T. Ishiguro ◽  
N. Hosoito ◽  
J. Tsukamoto ◽  
...  
Keyword(s):  
Electronic State ◽  
State Density ◽  
Electronic State Density

A Multi-Atom, Self-Consistent, Relativistic Kkr Electronic Structure Program: Numerical Aspects and Applications

1991 ◽  
Vol 253 ◽  
Author(s):  
G. Y. Guo ◽  
W. M. Temmerman
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Total Energy ◽  
Elastic Constants ◽  
Numerical Techniques ◽  
Structure Program ◽  
Energy Calculations ◽  
Electronic And Magnetic Properties ◽  
Static Spin ◽  
Self Consistent

ABSTRACTA KKR program for self-consistent electronic structure and total energy calculations of complex solids has been developed. This program has been used to study structural, electronic and magnetic properties of a number of solids. In this paper, we give a description of several numerical techniques used in this KKR program which might be of use to other practitioners. We also present some results obtained using this program: c/a ratio of hexagonal Y, elastic constants of Mo, TiC and MgO, and static spin susceptibility of Pd.

Calculated Electronic Structure and Transport Properties of La.67Ca.33MnO3

1995 ◽  
Vol 384 ◽  
Author(s):  
W. H. Butler ◽  
X.-G. Zhang ◽  
J. M. Maclaren
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Transport Properties ◽  
Structural Properties ◽  
Magnetic Moments ◽  
Mean Field ◽  
Band Theory ◽  
Electrical Resistivities ◽  
Good Agreement

ABSTRACTWe have calculated the electronic structure, total energy, magnetic moments and electrical resistivities of La.67Ca.33MnO3 using mean field band theory. The magnetic and structural properties seem to be in good agreement with experiment. The calculations predict that La.67Ca.33MnO3 is metallic for the majority spins and semiconducting for the minority spins.

scholarly journals Особенности формирования электронной структуры при синтезе соединений Ti-=SUB=-2-=/SUB=-AlC, Ti-=SUB=-2-=/SUB=-AlN, Ti-=SUB=-2-=/SUB=-SiC и Ti-=SUB=-2-=/SUB=-SiN

2019 ◽  
Vol 61 (12) ◽  
pp. 2488
Author(s):  
В.Г. Заводинский ◽  
О.А. Горкуша
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Disordered Systems ◽  
Density Functional ◽  
State Density ◽  
Electron State Density ◽  
The Density Functional Theory ◽  
Covalent Component ◽  
Qualitative Similarity

The electronic structure and total energy of the Ti2AlC, Ti2AlN, Ti2SiC, and Ti2SiN compounds are investigated by methods of the density functional theory and pseudopotentials. Electron state density curves have been constructed for crystal systems and for systems differing in order. It has been shown that even in completely disordered systems there is a qualitative similarity of the electronic structure with an electronic structure of the respective crystalline compounds. This similarity is further enhanced as the degree of ordering increases. The total energy of the studied systems grows with increasing disorderance in about the same way for all studied systems except Ti2SiC. In the latter case, it turns out to be much more sensitive to the degree of disordering, which seems to be due to the greater role of the covalent component of interatomic bonds.

CALCULATION FOR A Cu(001) SURFACE WITH AN IMPURITY ATOM

1999 ◽  
Vol 13 (04) ◽  
pp. 389-396
Author(s):  
CHIH-KAI YANG
Keyword(s):  
Electronic Structure ◽  
Impurity Atom ◽  
Magnetic Moments ◽  
Tight Binding ◽  
Real Space ◽  
Structure Calculation ◽  
Spin Polarized ◽  
Densities Of States ◽  
Self Consistent ◽  
Local Densities

I use a self-consistent electronic structure calculation to study the system of Cu(001) that has an impurity atom replacing one of the surface Cu atoms. The calculation makes use of the tight-binding linear muffin-tin orbitals (TB-LMTO) and is carried out in real space. I am able to derive the spin-polarized local densities of states for the impurity Cr and Fe respectively, which have peaks below the Fermi level. Charge transfers between the impurities and their neighbors also result in different distributions of magnetic moments for the two impurity systems, with the Cr having approximately 0.5μ B and the Fe atom having a negligible magnetic moment.

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