Combined fourier transform and discrete variational method approach to the self-consistent solution of the electronic band structure problem within the local density formalism

2009 ◽  
Vol 10 (S10) ◽  
pp. 383-403 ◽  
Author(s):  
A. Zunger ◽  
A. J. Freeman
Keyword(s):  
Fourier Transform ◽  
Electronic Band Structure ◽  
Local Density ◽  
The Self ◽  
Electronic Band ◽  
Discrete Variational Method ◽  
Self Consistent ◽  
Consistent Solution ◽  
Structure Problem ◽  
Method Approach

Relation of Phase Stability Boundary to the Fill-Up Bonding States In Ni3V,Co3V and Fe3V

1990 ◽  
Vol 213 ◽  
Author(s):  
W. Lin ◽  
Jian-Hua Xu ◽  
A.J. Freeman
Keyword(s):  
Structural Stability ◽  
Electronic Structures ◽  
Local Density ◽  
Stability Boundary ◽  
The Self ◽  
Orbital Method ◽  
Density Approximation ◽  
Cohesive Properties ◽  
Self Consistent ◽  
Electronic Concentration

ABSTRACTThe electronic structures and cohesive properties of the intermetallics Ni3V, Co3V, and Fe3V in the L12 structure have been studied using the self-consistent total energy linear muffin-tin orbital method based on the local density approximation. The simple rigid-band concept appears to be adequate to explain the structural stability of these compounds. Further,the structural stability of the pseudobinary compounds (Ni,Co,Fe)3V has been investigated based on the rigid-band scheme. The correlation between the electronic concentration and the crystal structure is shown to be related to the fill-up of the bonding states.

Structural, electronic and elastic properties of the B2-ScM (M =Au, Hg and Tl) intermetallic compounds: Ab initio calculations

2015 ◽  
Vol 04 (04) ◽  
pp. 1550020
Author(s):  
Ahmad A. Mousa ◽  
Jamil M. Khalifeh
Keyword(s):  
Mechanical Properties ◽  
Bulk Modulus ◽  
Intermetallic Compounds ◽  
Elastic Constants ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Local Density ◽  
Full Potential ◽  
Generalized Gradient ◽  
Electronic Band

Structural, electronic, elastic and mechanical properties of ScM (M[Formula: see text][Formula: see text][Formula: see text]Au, Hg and Tl) intermetallic compounds are studied using the full potential-linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT), within the generalized gradient approximation (GGA) and the local density approximation (LDA) to the exchange-correlation approximation energy as implemented in the Wien2k code. The ground state properties including lattice parameters, bulk modulus and elastic constants were all computed and compared with the available previous theoretical and experimental results. The lattice constant was found to increase in contrast to the bulk modulus which was found to decrease with every substitution of the cation (M) starting from Au till Tl in ScM. Both the electronic band structure and density-of-states (DOS) calculations show that these compounds possess metallic properties. The calculated elastic constants ([Formula: see text], [Formula: see text] and [Formula: see text] confirmed the elastic stability of the ScM compounds in the B2-phase. The mechanical properties and ductile behaviors of these compounds are also predicted based on the calculated elastic constants.

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.

Design and evaluation of n-type Si1-xGex as a thermoelectric-conversion material

2007 ◽  
Vol 1044 ◽  
Author(s):  
Tomohiro Imai ◽  
Tsutomu Iida ◽  
Yuki Miyata ◽  
Takashi Itoh ◽  
Hiroki Funashima ◽  
...  
Keyword(s):  
Seebeck Coefficient ◽  
Thermoelectric Power ◽  
Electronic Band Structure ◽  
Local Density ◽  
Band Structure Calculation ◽  
Full Potential ◽  
Electronic Band ◽  
Thermoelectric Conversion ◽  
High Seebeck Coefficient ◽  
Flapw Method

AbstractSi1-xGex alloys show the high power generating efficiency as a thermoelectric- conversion material. We evaluate the thermoelectric power of the n-type SiGe system on the basis of the first principles calculations. The electronic-band-structure calculation is performed using all-electron full-potential linearized augmented-plane-wave (FLAPW) method within the local density approximation (LDA). The Seebeck coefficient is analyzed by the Bloch-Boltzmann equation. We find that the ordered rhombohedral SiGe has high Seebeck coefficient in comparison with zincblende SiGe. The efficiency of the thermoelectric power in Si1-xGex is gained by the local atomic configuration rather than the Ge concentration.

FIRST-PRINCIPLES STUDIES ON THE ELECTRONIC STRUCTURE OF LuPd2Si2

2009 ◽  
Vol 23 (32) ◽  
pp. 5929-5934 ◽  
Author(s):  
T. JEONG
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Local Density ◽  
Spin Orbit Coupling ◽  
Electronic Band ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structure Scheme

The electronic band structure of LuPd 2 Si 2 was studied based on the density functional theory within local density approximation and fully relativistic schemes. The Lu 4f states are completely filled and have flat bands around -5.0 eV. The fully relativistic band structure scheme shows that spin–orbit coupling splits the 4f states into two manifolds, the 4f7/2 and the 4f5/2 multiplet.

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