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.

Electronic Structure vs Phase in Al3V

1988 ◽  
Vol 141 ◽  
Author(s):  
J.-H. Xu
Keyword(s):  
Electronic Structure ◽  
Bulk Modulus ◽  
Total Energy ◽  
Crystal Structures ◽  
Lattice Constant ◽  
Density Of States ◽  
Phase Stability ◽  
Local Density ◽  
Young Modulus ◽  
Good Agreement

AbstractThe electronic structure of Al3V vs its two different crystal structures (DO22 and Ll2) were investigated using local density total energy approach. The calculated results of the total energy showed that in Al3V the tetragonal DO22 phase is energetically favored as compared to the cubic Ll2 phase, the total energy in the former case is about 60 mRy/F.U. lower than that in the later case. The calculated lattice constant (a=3.72 Å, c=8.20 Å) is in fairly good agreement with experiment (a=3.778 Å, c=8.326 Å),and the bulk modulus (1.3 Mbar) is comparable with the experimental Young modulus (150 GPa) for Al3Ti. Furthermore, it is interesting to note that the density of states at EF in the tetragonal DO22 phase (0.14 states/eV-F.U.) is about one order magnitude smaller than that in the Ll2 phase (2.89 states/eV-F.U.). The electronic structure of Al3V seems to be fairly satisfactory in explaining its phase stability.

Comparative study of the electronic structure and optical properties of the Heusler alloys Co2MGa and Co2MAl (M = Fe and Ni)

2021 ◽  
Author(s):  
E. I. Shreder ◽  
A. A. Makhnev ◽  
K. G. Suresh ◽  
M. G. Kostenko ◽  
E. D. Chernov ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Spin Polarization ◽  
Energy Gap ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Complex Dielectric Constant ◽  
Spectral Parameters ◽  
Spectrum Region ◽  
Good Agreement

The electronic structure and optical properties of the Heusler alloys Co2NiGa, Co2NiAl, Co2FeGa, and Co2FeAl are reported and compared in this work. In the Fe-based alloys, Co2FeGa and Co2FeAl, the electronic structure is found to have 100% spin polarization with the indirect energy gap in the [Formula: see text]-[Formula: see text] direction, whereas in Co2NiGa and Co2NiAl, the density of states is metallic in both spin projections with spin polarization of 55% (Co2NiGa) and 37% (Co2NiAl). Total and Co partial magnetic moments of all Heusler alloys for the optimized lattice parameters were found in a good agreement with previous calculations and experimental data. The frequency dependence of the real and imaginary parts of the complex dielectric constant for the Heusler alloys is studied in the spectrum region of 0.08–5 eV. The research results are discussed based on the performed calculations of the electronic structure. It was found that the character of variations of the spectral parameters of the alloys is typical for media with the metallic conductivity. In the IR region, the mechanism of the intraband acceleration of electrons by the light wave field dominates. The significant changes in the optical spectrum, magnetic moment, spin polarization and electronic structure were revealed in Co2MGa and Co2MAl for different M atoms which motivate further investigations of the Co-based Heusler alloys as promising materials for spintronics.

Structural, electronic, magnetic, and transport properties of carbon-fullerene-based polymers

2017 ◽  
Author(s):  
A.N. Andriotis ◽  
R.M. Sheetz ◽  
E. Richter ◽  
M. Menon
Keyword(s):  
Zinc Oxide ◽  
Electronic Structure ◽  
Transport Properties ◽  
Computational Methods ◽  
Magnetic Moments ◽  
Magnetic Coupling ◽  
Inorganic Materials ◽  
Impurity Atoms ◽  
Pros And Cons

This article discusses the structural, electronic, magnetic, and transport properties of carbon-fullerene-based polymers. In particular, it examines the defect-induced ferromagnetism of the C60-based polymers and its analog in the case of non-traditional inorganic materials. It first reviews the computational methods currently used in the literature, highlighting the pros and cons of each one of them. It then considers the defects associated with the ferromagnetism of the C60-based polymers, namely carbon vacancies, the 2 + 2 cycloaddition bonds and impurity atoms, and their effect on the electronic structure. It also evaluates the effect of codoping and goes on to describe the electronic, magnetic and transport properties of the rhombohedral C60-polymer. Finally, it looks at the origin of magnetic coupling among the magnetic moments in the rhombohedral C60-polymer and provides further evidence for the analogy between the magnetism of the rhombohedral C60-polymer and zinc oxide.

Electronic Structure and Magnetic Properties of Nd5Fe17

1999 ◽  
Vol 577 ◽  
Author(s):  
R. F. Sabiryanov ◽  
S. S. Jaswal
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Curie Temperature ◽  
Magnetic Moments ◽  
Mean Field ◽  
Local Environment ◽  
Field Approximation ◽  
Experimental Result ◽  
Mean Field Approximation ◽  
Orbital Method

ABSTRACTThe Nd5Fel compound has attracted some attention lately as a possible permanent-magnet material. This compound has a very complicated crystal structure (264 atoms per unit cell with 14 and 7 different Fe and Nd sites respectively!) Using linear-muffin-tin-orbital method, self-consistent spin-polarized studies of NdFe1 - have been carried out to determine the electronic structure, magnetic moments, and the Curie temperature. The results show strong effect of the local environment on the magnetic properties of individual Fe sites. The calculated moments are compared with the magnetization data. The Curie temperature estimated for the iron sublattice using the mean-field approximation is in a reasonable agreement with the experimental result.

Electronic Structure and Photoemission in Plutonium Chalcogenides

2008 ◽  
Vol 1104 ◽  
Author(s):  
Alexander Shick ◽  
Ladislav Havela ◽  
Thomas Gouder
Keyword(s):  
Experimental Data ◽  
Electronic Structure ◽  
Ground State ◽  
Mixed Valence ◽  
Mean Field ◽  
Photoelectron Spectra ◽  
Magnetic Ground State ◽  
Good Agreement

AbstractThe electronic structure of Pu chalcogenides is investigated making use of static around-mean-field LDA+U and dynamical LDA+HIA (Hubbard-I) methods. The LDA+U calculations provide correct non-magnetic ground state for PuX (X = S, Se, Te) with 5f-manifold non-integer filling (∼5.6(PuS)-5.7(PuTe)). This is an indication of a mixed valence ground state which is a combination of f5 and f6 multiplets. The photoelectron spectra are calculated in good agreement with experimental data. The 5f-manifold three-peaks feature near EF is well reproduced by LDA+HIA, and follows from mixed valence character of the ground state.

scholarly journals The supramolecular structure and van der Waals interactions affect the electronic structure of ferrocenyl-alkanethiolate SAMs on gold and silver electrodes

2019 ◽  
Vol 1 (5) ◽  
pp. 1991-2002 ◽  
Author(s):  
Liang Cao ◽  
Li Yuan ◽  
Ming Yang ◽  
Nisachol Nerngchamnong ◽  
Damien Thompson ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Transport ◽  
Transport Properties ◽  
Structural Properties ◽  
Supramolecular Structure ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Silver Electrodes ◽  
The Way

Understanding the influence of structural properties on the electronic structure will pave the way for optimization of charge transport properties of SAM devices.

Electronic Structure Theory of the Ground State and Photoemission Spectra of Non-Magnetic δ-Pu, fcc-Am, and Pu-Am Alloys

2006 ◽  
Vol 986 ◽  
Author(s):  
Alexander Shick ◽  
Ladislav Havela ◽  
Jindrich Kolorenc ◽  
Vaclav Drchal
Keyword(s):  
Ground State ◽  
Mean Field ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Lattice Expansion ◽  
Magnetic Ground State ◽  
Band Theory ◽  
The Mean ◽  
Alloys And Compounds ◽  
Good Agreement

AbstractThe around-the-mean-field version of the LDA+U correlated band theory is applied to investigate the electronic and magnetic structure of δ-Pu, Am, their alloys and compounds. It gives correct non-magnetic ground state for Pu and Am, and provides a good agreement with experimental equilibrium volumes and bulk moduli. For Pu-Am alloys, despite a lattice expansion caused by the Am atoms, neither tendency to 5f localization nor formation of local

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.

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