Electronic structure of random semiconductor alloys by the tight-binding linear muffin-tin orbital method

1989 ◽  
Vol 40 (14) ◽  
pp. 10029-10032 ◽  
Author(s):  
J. Kudrnovský ◽  
V. Drchal ◽  
M. Šob ◽  
N. E. Christensen ◽  
O. K. Andersen
Keyword(s):  
Electronic Structure ◽  
Tight Binding ◽  
Orbital Method ◽  
Semiconductor Alloys ◽  
Linear Muffin Tin Orbital

AN AUGMENTED SPACE-BASED CLUSTER COHERENT POTENTIAL APPROXIMATION: APPLICATION TO CuAu AND NiAl ALLOYS

2011 ◽  
Vol 25 (05) ◽  
pp. 735-745
Author(s):  
MOSHIOUR RAHAMAN ◽  
ABHIJIT MOOKERJEE
Keyword(s):  
Magnetic Properties ◽  
Tight Binding ◽  
Local Environment ◽  
Coherent Potential Approximation ◽  
Orbital Method ◽  
Potential Approximation ◽  
Augmented Space ◽  
Space Formalism ◽  
Random Alloys ◽  
Linear Muffin Tin Orbital

We use cluster generalization of the coherent potential approximation in the tight-binding linear muffin-tin orbital method to account for the effect of the local environment on electronic and magnetic properties of substitutional random alloys. This theory combines the augmented space formalism and conventional tight-binding linear muffin-tin orbital methods. In particular, we shall apply the technique to the bcc-based NiAl and fcc-based CuAu alloys and also compare with other approaches.

Electronic Structure of Ordered and Disordered Ternary Intermetallics

1992 ◽  
Vol 291 ◽  
Author(s):  
C. Wolverton ◽  
D. De Fontaine
Keyword(s):  
Electronic Structure ◽  
Tight Binding ◽  
Real Space ◽  
Orbital Method ◽  
Densities Of States ◽  
Effective Pair ◽  
Ternary Additions ◽  
Self Consistency ◽  
Structure Calculations ◽  
Space Method

ABSTRACTA cluster expansion for energetics is combined with a direct, real-space method of studying the electronic structure of ordered and disordered ternary intermetallics. The electronic structure calculations are based on an explicit averaging of local quantities over a small number of randomly chosen configurations. Quantities such as densities of states, one-electron energies, etc., are computed within the framework of the first-principles tight-binding linear muffin-tin orbital method (TB-LMTO). Effective pair interactions, which describe the ordering tendencies of the alloy, are computed for the full ternary alloy. With this technique, then, the effects on ordering trends of ternary additions to a binary alloy may be obtained. Results for Ag-Pd-Rh and Ni-Al-Cu are shown. The self-consistency of these calculations is checked against the fully self-consistent ordered LMTO calculations.

scholarly journals Program LMTART for electronic structure calculations

2005 ◽  
Vol 220 (5/6) ◽  
Author(s):  
Sergej Y. Savrasov
Keyword(s):  
Electronic Structure ◽  
Computer Program ◽  
Electronic Structure Calculations ◽  
Orbital Method ◽  
Full Potential ◽  
Structure Calculations ◽  
Linear Muffin Tin Orbital

AbstractA computer program LMTART for electronic structure calculations using full potential linear muffin-tin orbital method is described.

scholarly journals Electronic Structure of Substitutionally Disordered Alloys: Direct Configurational Averaging

1992 ◽  
Vol 278 ◽  
Author(s):  
C. Wolverton ◽  
D. De Fontaine ◽  
H. Dreysse ◽  
G. Ceder
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Local Density ◽  
Tight Binding ◽  
Ternary Alloys ◽  
Orbital Method ◽  
Thermodynamic Quantities ◽  
Local Density Of States ◽  
Disordered Alloys ◽  
Effective Cluster

AbstractThe method of direct configurational averaging (DCA) has been proposed to study the electronic structure of disordered alloys. Local density of states and band structure energies are obtained by averaging over a small number of configrations within a tight-binding Hamiltonian. Effective cluster interactions, the driving quantities for ordering in solids, are computed for various alloys using a tight-binding form of the linearized muffin-tin orbital method (TB-LMTO). The DCA calculations are used to determine various energetic and thermodynamic quantities for binary and ternary alloys.

Spin-polarized relativistic linear-muffin-tin-orbital method: Volume-dependent electronic structure and magnetic moment of plutonium

1991 ◽  
Vol 43 (18) ◽  
pp. 14414-14422 ◽  
Author(s):  
I. V. Solovyev ◽  
A. I. Liechtenstein ◽  
V. A. Gubanov ◽  
V. P. Antropov ◽  
O. K. Andersen
Keyword(s):  
Electronic Structure ◽  
Magnetic Moment ◽  
Orbital Method ◽  
Spin Polarized ◽  
Linear Muffin Tin Orbital

scholarly journals Native defects and carbon impurity in cubic BN

1998 ◽  
Vol 3 ◽  
Author(s):  
I. Gorczyca ◽  
A. Svane ◽  
N. E. Christensen
Keyword(s):  
Electronic Structure ◽  
Lattice Relaxation ◽  
Function Technique ◽  
Orbital Method ◽  
Full Potential ◽  
Carbon Impurity ◽  
Native Defects ◽  
Relaxation Effects ◽  
Carbon Impurities ◽  
Linear Muffin Tin Orbital

Using the Green’s function technique based on the linear muffin-tin orbital method in the atomic-spheres approximation we study the electronic structure of native defects and substitutional carbon impurities in cubic BN. To include the lattice relaxation effects a supercell approach in connection with the full-potential linear muffin-tin-orbital method is applied.

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