Vibrational frequencies and structural properties of transition metals via total-energy calculations

1983 ◽  
Author(s):  
Chong-Long Fu
Keyword(s):  
Transition Metals ◽  
Total Energy ◽  
Structural Properties ◽  
Vibrational Frequencies ◽  
Energy Calculations

scholarly journals Vibrational Frequencies and Structural Properties of Transition Metals via Total-Energy Calculations

1982 ◽  
Vol 49 (9) ◽  
pp. 673-676 ◽  
Author(s):  
K. -M. Ho ◽  
C. L. Fu ◽  
B. N. Harmon ◽  
W. Weber ◽  
D. R. Hamann
Keyword(s):  
Transition Metals ◽  
Total Energy ◽  
Structural Properties ◽  
Vibrational Frequencies ◽  
Energy Calculations

Total-energy calculations of the structural properties of the group-V element arsenic

1986 ◽  
Vol 33 (6) ◽  
pp. 3778-3784 ◽  
Author(s):  
Richard J. Needs ◽  
Richard M. Martin ◽  
O. H. Nielsen
Keyword(s):  
Total Energy ◽  
Structural Properties ◽  
Group V ◽  
Energy Calculations

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.

Symmetrical tilt grain boundaries in bcc transition metals: Comparison of semiempirical with ab-initio total-energy calculations

2000 ◽  
Vol 80 (10) ◽  
pp. 2405-2423 ◽  
Author(s):  
T. Ochs ◽  
C. Elsässer ◽  
M. Mrovec ◽  
V. Vitek ◽  
J. Belak ◽  
...  
Keyword(s):  
Transition Metals ◽  
Total Energy ◽  
Ab Initio ◽  
Grain Boundaries ◽  
Energy Calculations ◽  
Symmetrical Tilt

scholarly journals Total-energy calculations of solid H, Li, Na, K, Rb, and Cs

1990 ◽  
Vol 42 (18) ◽  
pp. 11637-11643 ◽  
Author(s):  
M. Sigalas ◽  
N. C. Bacalis ◽  
D. A. Papaconstantopoulos ◽  
M. J. Mehl ◽  
A. C. Switendick
Keyword(s):  
Total Energy ◽  
Energy Calculations
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