Structural properties of tetrahedrally coordinated crystals from first-principles calculations of pressure and total energies

1985 ◽  
Vol 31 (8) ◽  
pp. 5327-5334 ◽  
Author(s):  
C. O. Rodríguez ◽  
V. A. Kuz ◽  
E. L. Peltzer y Blancá ◽  
O. M. Cappannini
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Total Energies

First-principles calculations of the thermodynamic and structural properties of strainedInxGa1−xNandAlxGa1−xNalloys

2000 ◽  
Vol 62 (4) ◽  
pp. 2475-2485 ◽  
Author(s):  
L. K. Teles ◽  
J. Furthmüller ◽  
L. M. R. Scolfaro ◽  
J. R. Leite ◽  
F. Bechstedt
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Calculations

First Principles Calculations of Surface Stress

1988 ◽  
Vol 141 ◽  
Author(s):  
Robert D. Meade ◽  
David Vanderbilt
Keyword(s):  
First Principles ◽  
Surface Stress ◽  
Local Density ◽  
Quantum Mechanical ◽  
Density Approximation ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Basis Size ◽  
Total Energies ◽  
Dimensional Surface

AbstractOnly recently have there been fully quantum-mechanical calculations of two-dimensional surface stress tensors. We have calculated total energies and stresses of semiconductor surfaces within the Local Density Approximation, using norm-conserving pseudopotentials. In order to hasten convergence of the stress with respect to basis size, it is useful to remove a fictitious tensile stress. We have calculated surface stress for the relaxed Si (111) 1×1 and 2×2-adatom surfaces, as well as for the relaxed Ge (111) 1×1 and 2×2-adatom surfaces. We have also calculated the surface stress for several chemisorbed systems, including Ga, Ge and As chemisorbed onto Si. We find a dramatic correlation between the electronic structure and chemistry of the surface, and its elastic properties.

First-Principles Calculations of Structural Properties of NaNbO3

2012 ◽  
Vol 427 (1) ◽  
pp. 98-104 ◽  
Author(s):  
R. Machado ◽  
M. Sepliarsky ◽  
M. G. Stachiotti
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Calculations
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