Quasiparticle Energy Calculations on II(Zn)-VI(O, S, Se) and III(Al,Ga)-V(N) Semiconductors in the Wurtzite Structure

2000 ◽  
Vol 69 (7) ◽  
pp. 2113-2120 ◽  
Author(s):  
Mitsutake Oshikiri ◽  
Ferdi Aryasetiawan
Keyword(s):  
Wurtzite Structure ◽  
Energy Calculations ◽  
Quasiparticle Energy

scholarly journals Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations

2008 ◽  
Vol 245 (5) ◽  
pp. 929-945 ◽  
Author(s):  
Patrick Rinke ◽  
Abdallah Qteish ◽  
Jörg Neugebauer ◽  
Matthias Scheffler
Keyword(s):  
Energy Calculations ◽  
Exact Exchange ◽  
Quasiparticle Energy

STRUCTURAL PROPERTIES OF GaN FILMS GROWN ON THE 6H-SiC(0001)$(\sqrt{3}\times \sqrt{3})R30^\circ$ SUBSTRATE

2004 ◽  
Vol 11 (01) ◽  
pp. 1-6 ◽  
Author(s):  
X. Q. DAI ◽  
H. S. WU ◽  
S. H. XU ◽  
M. H. XIE ◽  
S. Y. TONG
Keyword(s):  
Total Energy ◽  
Ab Initio ◽  
Structural Properties ◽  
Stacking Faults ◽  
Interface Structure ◽  
Wurtzite Structure ◽  
Energy Calculations ◽  
Gan Film

Ab initio total energy calculations are performed to determine the interface structure of GaN films grown on the 6H - SiC (0001)[Formula: see text] substrate. The results show that the GaN film is of the wurtzite structure and has the Ga-polarity. It is also shown that stacking mismatch boundaries (SMBs) caused by the coalescence of GaN islands grown on stepped terraces of the 6H - SiC (0001) surface may be removed by stacking faults as the film grows. The types of SMBs on a stepped 6H - SiC (0001) surface are discussed.

The annealed (0001) α-alumina surface and its influence on thin-film growth

1995 ◽  
Vol 53 ◽  
pp. 336-337
Author(s):  
Michael W. Bench ◽  
Paul G. Kotula ◽  
C. Barry Carter
Keyword(s):  
Electron Microscopy ◽  
Surface Energy ◽  
Film Growth ◽  
Thin Film Growth ◽  
Energy Calculations ◽  
Transmission Electron ◽  
Reflection Electron Microscopy ◽  
Low Energy Electron ◽  
Surface Nature

The growth of semiconductors, superconductors, metals, and other insulators has been investigated using alumina substrates in a variety of orientations. The surface state of the alumina (for example surface reconstruction and step nature) can be expected to affect the growth nature and quality of the epilayers. As such, the surface nature has been studied using a number of techniques including low energy electron diffraction (LEED), reflection electron microscopy (REM), transmission electron microscopy (TEM), molecular dynamics computer simulations, and also by theoretical surface energy calculations. In the (0001) orientation, the bulk alumina lattice can be thought of as a layered structure with A1-A1-O stacking. This gives three possible terminations of the bulk alumina lattice, with theoretical surface energy calculations suggesting that termination should occur between the Al layers. Thus, the lattice often has been described as being made up of layers of (Al-O-Al) unit stacking sequences. There is a 180° rotation in the surface symmetry of successive layers and a total of six layers are required to form the alumina unit cell.

CO2 and CO monolayers on MgO(100) : LEED experiments and potential energy calculations

1994 ◽  
Vol 4 (6) ◽  
pp. 905-920 ◽  
Author(s):  
V. Panella ◽  
J. Suzanne ◽  
P. N. M. Hoang ◽  
C. Girardet
Keyword(s):  
Potential Energy ◽  
Energy Calculations ◽  
Potential Energy Calculations

POTENTIAL ENERGY CALCULATIONS ON POLYACETYLENE

1983 ◽  
Vol 44 (C3) ◽  
pp. C3-447-C3-450
Author(s):  
E. Cernia ◽  
L. D'Ilario ◽  
G. Nencini
Keyword(s):  
Potential Energy ◽  
Energy Calculations ◽  
Potential Energy Calculations
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