A Tight-Binding Hamiltonian for the High-Temperature Superconductor YBa2Cu3O7

1988 ◽  
Vol 141 ◽  
Author(s):  
M.J. DeWeert ◽  
D.A. Papaconstantopoulos ◽  
W.E. Pickett
Keyword(s):  
Electronic Structure ◽  
High Temperature ◽  
Band Structure ◽  
Potential Application ◽  
Oxygen Vacancies ◽  
High Temperature Superconductor ◽  
Tight Binding ◽  
Coherent Potential Approximation ◽  
Potential Approximation

AbstractWe present a highly accurate tight-binding parametrization of the LAPW band structure of the high-temperature superconductor YBa2Cu3O7, discuss the methodology used in obtaining this fit, and its potential application to a Tight-Binding Coherent-Potential Approximation (TB-CPA) calculation of the effects of oxygen vacancies on the electronic structure.

Tight-Binding Study of the Electronic Structure of the high Temperature Superconductor La2CuO4

1987 ◽  
Vol 99 ◽  
Author(s):  
D. A. Papaconstantopoulos ◽  
M. J. Deweert ◽  
W. E. Pickett
Keyword(s):  
Electronic Structure ◽  
High Temperature ◽  
Band Structure ◽  
Fermi Surface ◽  
First Principles ◽  
High Temperature Superconductor ◽  
Tight Binding ◽  
Binding Study ◽  
Three Components

ABSTRACTWe have fit our first principles LAPW band structure results for the high Tc superconductor La2CuO4 to a tight-binding Hamiltonian that contains s, p, and d interactions from the three components of these materials. Our fit reproduces very accurately the 17 lower bands of this material and especially the Fermi surface.

STRUCTURAL PHASE STABILITY OF Ti3Al UNDER HIGH PRESSURE

1999 ◽  
Vol 13 (07) ◽  
pp. 841-845 ◽  
Author(s):  
M. RAJAGOPALAN ◽  
P. CH. SAHU ◽  
N. V. CHANDRA SHEKAR ◽  
MOHAMMAD YOUSUF ◽  
K. GOVINDA RAJAN
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
High Temperature ◽  
Band Structure ◽  
Density Of States ◽  
Structural Phase ◽  
Tight Binding ◽  
Band Structure Calculations ◽  
Structural Intermetallic ◽  
Structure Calculations

Recently, the structural stability of the high temperature structural intermetallic Ti 3 Al has been investigated experimentally and a transition from the DO 19 to the DO 24 structure has been reported. We have performed band structure calculations as a function of reduced volume by tight binding linear muffin-tin orbital (TBLMTO) method to look into these transitions to understand their mechanisms in terms of its electronic structure. The mechanism of the DO 19 to the DO 24 structure is understood to be due to shifting of the Fermi energy into a valley in the density of states curve, thereby driving the system to a more stable structure.

Electronic Structure and Magnetic Properties of Iron Doped TiO2 (Rutile): XPS Measurements and CPA Calculations

2014 ◽  
Vol 215 ◽  
pp. 28-34 ◽  
Author(s):  
Michael A. Korotin ◽  
Nikolay A. Skorikov ◽  
Ernst Z. Kurmaev ◽  
Dmitry A. Zatsepin ◽  
Seif O. Cholakh
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
Valence Band ◽  
Coherent Potential Approximation ◽  
Photoelectron Spectra ◽  
Cation Substitution ◽  
Spectral Features ◽  
Potential Approximation ◽  
X Ray

X-ray photoelectron spectra of TiO2:Fe are measured. Electronic structure and magnetic properties of rutile doped by iron are calculated in frames of the coherent potential approximation. The main experimental spectral features of TiO2:Fe such as heterovalent cation substitution (Fe3+→Ti4+), decreasing of the band gap value and appearance of additional features at the bottom and top of X-ray photoelectron spectra of valence band in comparison with those for undoped TiO2 are described.

State of the Art Simulations in Electronic Structure and Total Energy for the High Temperature Superconductor YBa2Cu3O7.

ChemInform ◽  
2006 ◽  
Vol 37 (2) ◽  
Author(s):  
K. Larbaoui ◽  
A. Tadjer ◽  
B. Abbar ◽  
H. Aourag ◽  
B. Khelifa ◽  
...  
Keyword(s):  
Electronic Structure ◽  
High Temperature ◽  
Total Energy ◽  
High Temperature Superconductor ◽  
State Of The Art
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