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 Real-space electronic structure calculations with full-potential all-electron precision for transition metals

2010 ◽  
Vol 82 (20) ◽  
Author(s):  
Tomoya Ono ◽  
Marcus Heide ◽  
Nicolae Atodiresei ◽  
Paul Baumeister ◽  
Shigeru Tsukamoto ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metals ◽  
Electronic Structure Calculations ◽  
Real Space ◽  
Full Potential ◽  
Structure Calculations

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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