Cтруктура дефектов, электронная зонная структура и фазовый переход полупроводник--металл в кобальтите PrBaCo-=SUB=-2-=/SUB=-O-=SUB=-5.5-=/SUB=-: ab initio PAW-подход

The calculations of electronic band structure of the cobaltite PrBaCo2O5+d for the content of oxygen near 5.5 have been performed using the first-principle PAW method. It has been shown that the semiconductor-metal transition near 5+d=5.5 is associated with the conversion of cobalt atoms in octahedral oxygen surrounding from high to low spin state and the similar atoms in pyramidal surrounding from the low to high spin state. The metal conductivity appears due to raising of the energy of pyramidal Co eg antibonding states. As a result these states turn up at the Fermi level thus defining the conductivity. The effect of oxygen content deviation from 5.5 on the band structure and conductivity has been studies. It is shown that the semiconductor-metal transition can be observed in the narrow range of 5+d below 5.5.

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First-principle studies of the electronic band structure and the phonon dispersion properties of wurtzite BN

Journal of Physics Conference Series ◽

10.1088/1742-6596/490/1/012171 ◽

2014 ◽

Vol 490 ◽

pp. 012171 ◽

Cited By ~ 1

Author(s):

X Lei ◽

X X Liang ◽

G J Zhao ◽

T L Song

Keyword(s):

Band Structure ◽

Phonon Dispersion ◽

Electronic Band Structure ◽

First Principle ◽

Electronic Band ◽

Dispersion Properties

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Effect of oxygen on the electronic band structure of II-O-VI alloys

10.1117/12.529297 ◽

2004 ◽

Cited By ~ 1

Author(s):

W. Shan ◽

W. Walukiewicz ◽

Kin M. Yu ◽

Joel W. Ager III ◽

Junqiao Wu ◽

...

Keyword(s):

Band Structure ◽

Electronic Band Structure ◽

Electronic Band ◽

Effect Of Oxygen

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Superconducting properties of Mo3Os, Mo3Pt, Mo3Ir from first principle calculations

Modern Physics Letters B ◽

10.1142/s0217984914502339 ◽

2014 ◽

Vol 28 (30) ◽

pp. 1450233 ◽

Cited By ~ 2

Author(s):

G. Subhashree ◽

S. Sankar ◽

R. Krithiga

Keyword(s):

Band Structure ◽

Electronic Band Structure ◽

Tight Binding ◽

Lattice Parameter ◽

Orbital Method ◽

First Principle ◽

Superconducting Transition ◽

Superconducting Properties ◽

Electronic Band ◽

First Principle Calculations

Self-consistent first principle calculations were carried out to investigate the structural, electronic, thermal and superconducting properties of Mo 3 X ( X = Os , Ir , Pt ) compounds of A15 phase that are studied by using the tight-binding linear muffin-tin orbital method. The E and k convergence have been checked to analyze the ground state properties. The band structure and DOS histograms are plotted from the calculated equilibrium lattice parameter. The bulk modulus (B B ), Debye temperature (θ D ), density of states (N(E F )), electron–phonon coupling constant (λ), superconducting transition temperature (Tc) and electronic specific heat coefficient (γ) have been calculated from the electronic band structure results. The calculated values have been compared with the available experimental results of literature.

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FIRST PRINCIPLE ANALYSIS OF THE ELECTRONIC BAND STRUCTURE OF DUMBBELL-SHAPE GRAPHENE NANORIBBON

The Proceedings of Conference of Tohoku Branch ◽

10.1299/jsmeth.2017.52.139 ◽

2017 ◽

Vol 2017.52 (0) ◽

pp. 139

Author(s):

Qinqiang Zhang ◽

Ken Suzuki ◽

Hideo Miura

Keyword(s):

Band Structure ◽

Electronic Band Structure ◽

Graphene Nanoribbon ◽

First Principle ◽

Electronic Band

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Electronic Band Structure Variations in the Ceria Doped Zirconia: A First Principles Study

Materials ◽

10.3390/ma11071238 ◽

2018 ◽

Vol 11 (7) ◽

pp. 1238 ◽

Cited By ~ 6

Author(s):

Sahar Ramin Gul ◽

Matiullah Khan ◽

Yi Zeng ◽

Maohua Lin ◽

Bo Wu ◽

...

Keyword(s):

Band Structure ◽

Band Gap ◽

First Principles ◽

Zirconium Dioxide ◽

Doping Concentration ◽

Electronic Band Structure ◽

Valence Band Maximum ◽

First Principle ◽

Electronic Band ◽

Photo Response

Using first principle calculations, the effect of Ce with different doping concentrations in the network of Zirconium dioxide (ZrO2) is studied. The ZrO2 cell volume linearly increases with the increasing Ce doping concentration. The intrinsic band gap of ZrO2 of 5.70 eV reduces to 4.67 eV with the 2.08% Ce doping. In 4.16% cerium doped ZrO2, the valence band maximum and conduction band minimum come closer to each other, about 1.1 eV, compared to ZrO2. The maximum band gap reduction of ZrO2 is observed at 6.25% Ce doping concentration, having the value of 4.38 eV. No considerable shift in the band structure is found with further increase in the doping level. The photo-response of the ZrO2 is modulated with Ce insertion, and two distinct modifications are observed in the absorption coefficient: an imaginary part of the dielectric function and conductivity. A 2.08% Ce-doped ZrO2 modeled system reduces the intensities of peaks in the optical spectra while keeping the peaks of intrinsic ZrO2. However, the intrinsic peaks related to ZrO2 completely vanish in 4.16%, 6.25%, 8.33%, and 12.5% Ce doped ZrO2, and a new absorption hump is created.

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