Unrelaxed vacancy formation energies in group-IV elements calculated by the full-potential linear muffin-tin orbital method: Invariance with crystal structure

1999 ◽  
Vol 59 (13) ◽  
pp. 8508-8515 ◽  
Author(s):  
O. Le Bacq ◽  
F. Willaime ◽  
A. Pasturel
Keyword(s):  
Crystal Structure ◽  
Group Iv ◽  
Vacancy Formation ◽  
Orbital Method ◽  
Full Potential ◽  
Group Iv Elements ◽  
Formation Energies ◽  
Linear Muffin Tin Orbital

Theoretical study of point defects in GaN and AlN; lattice relaxations and pressure effects

1997 ◽  
Vol 2 ◽  
Author(s):  
I. Gorczyca ◽  
A. Svane ◽  
N. E. Christensen
Keyword(s):  
Theoretical Calculations ◽  
Pressure Effects ◽  
Function Technique ◽  
Orbital Method ◽  
Full Potential ◽  
Cation Site ◽  
Carbon Impurity ◽  
Atomic Displacements ◽  
Cubic Gan ◽  
Linear Muffin Tin Orbital

Native defects and some common dopants (Mg, Zn, and C) in cubic GaN and AlN are examined by means of ab initio theoretical calculations using two methods: i) the Green's function technique based on the linear muffin-tin orbital method in the atomic-spheres approximation; ii) a supercell approach in connection with the full-potential linear muffin-tin-orbital method. We apply the first method to look mainly at the energetic positions of the defect and impurity states in different charge states and their dependence on hydrostatic pressure. The second method allows us to study lattice relaxations. Whereas small relaxations are found near vacancies and substitutional Mg and Zn, the calculations predict large atomic displacements around antisite defects and the substitutional carbon impurity on the cation site.

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 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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