Extension of the Fenske−Hall Molecular Orbital Approach to Tight-Binding Band Structure Calculations:  Bulk and Surface Electronic Structure of MoS2

1998 ◽  
Vol 37 (9) ◽  
pp. 2205-2214 ◽  
Author(s):  
Agnes Tan ◽  
Suzanne Harris
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Molecular Orbital ◽  
Tight Binding ◽  
Surface Electronic Structure ◽  
Band Structure Calculations ◽  
Structure Calculations

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.

Specific Peculiarities of the Electronic Structure of SrPb3Br8 As Evidenced from First-Principles DFT Band-Structure Calculations

2019 ◽  
Vol 48 (5) ◽  
pp. 3059-3068 ◽  
Author(s):  
O. Y. Khyzhun ◽  
V. L. Bekenev ◽  
N. M. Denysyuk ◽  
L. I. Isaenko ◽  
A. P. Yelisseyev ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
First Principles ◽  
Band Structure Calculations ◽  
Structure Calculations

Electronic structure ofNaxCu1−xIn5S8compounds: X-ray photoemission spectroscopy study and band structure calculations

2008 ◽  
Vol 78 (23) ◽  
Author(s):  
Catherine Guillot-Deudon ◽  
Sylvie Harel ◽  
Arezki Mokrani ◽  
Alain Lafond ◽  
Nicolas Barreau ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Photoemission Spectroscopy ◽  
Spectroscopy Study ◽  
X Ray ◽  
Band Structure Calculations ◽  
Structure Calculations

The electronic structure of disordered system

1964 ◽  
Vol 279 (1376) ◽  
pp. 82-97 ◽  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Density Of States ◽  
Disordered System ◽  
Perfect Lattice ◽  
Geometric Approximation ◽  
Band Structure Calculations ◽  
Interacting Electrons ◽  
Simplifying Assumptions ◽  
Structure Calculations

A general expression is written down for the density of states of non-interacting electrons in a disordered system. The expression is obtained on the basis of two simplifying assumptions; the geometric approximation, which is connected with the disorder, and an approximation concerning the potential which is commonly used in band structure calculations. In the case of a perfect lattice the result of Kohn & Rostoker (1954) for the band structure of the lattice is derived, and details of the density of states are available from the formula thus obtained. It is shown how the change in the energy of the electrons due to the presence of a phonon can be obtained.

Low Energy K-Dependent Electronic Structure of the Layered Magnetoresistive Oxide La1.2Sr1.8Mn2O7

1997 ◽  
Vol 494 ◽  
Author(s):  
T. Saitoh ◽  
D. S. Dessau ◽  
C.-H. Park ◽  
Z.-X. Shen ◽  
P. Villella ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Current System ◽  
Coupling Model ◽  
Local Spin Density Approximation ◽  
Energy Bands ◽  
Strong Electron ◽  
Colossal Magnetoresistive ◽  
Band Structure Calculations ◽  
Structure Calculations

ABSTRACTWe have studied the fc-dependent electronic structure of the layered colossal magnetoresistive manganite La1.2Sr1.8Mn2O7 using high-resolution angle-resolved photoemission spectroscopy. We found dispersive energy bands as a function of the crystal momentum k near the Fermi level (EF). We have also performed local spin density approximation (LSDA)+U band-structure calculations on the current system. The overall experimental dispersion relation is basically in agreement with the band-structure calculations yet close to EF there is a significant deviation from the predicted dispersions. Instead of clear Fermi-surface (FS) crossings, we observe a depression of the features as the FS is approached as if there is a “pseudo” gap in the excitation spectrum. The pseudogap continuously opens with temperature and does not show further significant opening above Tc, corresponding to the metal-insulator transition. Those unusual aspects of the spectra has been discussed from the viewpoint of the strong electron-lattice coupling model.

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