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.

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.

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 band structure of silver low-index surfaces: a tight-binding study

2020 ◽  
Vol 98 (5) ◽  
pp. 488-496
Author(s):  
H.J. Herrera-Suárez ◽  
A. Rubio-Ponce ◽  
D. Olguín
Keyword(s):  
Band Structure ◽  
Density Of States ◽  
Electronic Band Structure ◽  
Local Density ◽  
Tight Binding ◽  
Theoretical Data ◽  
Binding Study ◽  
Local Density Of States ◽  
Electronic Band ◽  
Tight Binding Method

We studied the electronic band structure and corresponding local density of states of low-index fcc Ag surfaces (100), (110), and (111) by using the empirical tight-binding method in the framework of the Surface Green’s Function Matching formalism. The energy values for different surface and resonance states are reported and a comparison with the available experimental and theoretical data is also done.

A STUDY ON STRAIN AFFECTING ELECTRONIC STRUCTURE OF WURTZITE ZnO BY FIRST PRINCIPLES

2009 ◽  
Vol 23 (19) ◽  
pp. 2339-2352 ◽  
Author(s):  
LI BIN SHI ◽  
SHUANG CHENG ◽  
RONG BING LI ◽  
LI KANG ◽  
JIAN WEI JIN ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Band Structure ◽  
Valence Band ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Electron Density Difference ◽  
Different Strains

Density of states and band structure of wurtzite ZnO are calculated by the CASTEP program based on density functional theory and plane-wave pseudopotential method. The calculations are carried out in axial and unaxial strains, respectively. The results of density of states in different strains show that the bottom of the conduction band is always dominated by Zn 4s, and the top of valence band is always dominated by O 2p. The variation of the band gap calculated from band structure is also discussed. In addition, p-d repulsion is used in investigating the variation of the top of the valence band in different strains and the results can be verified by electron density difference.

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