Ab initio study of local vibrational modes in II–VI semiconductors: ZnS:Se and ZnSe:N

1999 ◽  
Vol 273-274 ◽  
pp. 866-869 ◽  
Author(s):  
K Petzke
Keyword(s):  
Ab Initio ◽  
Vibrational Modes ◽  
Ab Initio Study ◽  
Local Vibrational Modes

High Energy Local Vibrational Modes of Carbon Aggregates in SiC: Experimental and Theoretical Insight

2006 ◽  
Vol 527-529 ◽  
pp. 465-468 ◽  
Author(s):  
Alexander Mattausch ◽  
M. Bockstedte ◽  
Oleg Pankratov ◽  
John W. Steeds ◽  
S.A. Furkert ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
High Energy ◽  
Vibrational Modes ◽  
Energy Mode ◽  
Local Vibrational Modes ◽  
Theoretical Insight

We observe new photoluminescence centers in electron-irradiated 6H-SiC with phonon replicas up to 250 meV and clear threefold isotope splitting of the highest energy mode. Based on ab initio calculations, we discuss the tri-carbon anti-site (C3)Si and the di-interstitial (C2)Hex as models for these centers.

Experimental and ab initio study of vibrational modes of stressed alumina films formed by oxidation of aluminium alloys under different atmospheres

2011 ◽  
Vol 59 (7) ◽  
pp. 2723-2730 ◽  
Author(s):  
W.W. Peng ◽  
P. Roy ◽  
L. Favaro ◽  
E. Amzallag ◽  
J.B. Brubach ◽  
...  
Keyword(s):  
Ab Initio ◽  
Aluminium Alloys ◽  
Vibrational Modes ◽  
Ab Initio Study ◽  
Alumina Films

Ab Initio Studies of Local Vibrations of Small Self-Interstitials Aggregates in Silicon

2005 ◽  
Vol 108-109 ◽  
pp. 175-180
Author(s):  
A. Carvalho ◽  
R. Jones ◽  
J. Coutinho ◽  
Vitor J.B. Torres ◽  
Patrick R. Briddon
Keyword(s):  
Ab Initio ◽  
Optical Activity ◽  
Density Functional ◽  
Vibrational Modes ◽  
Functional Modeling ◽  
Modeling Studies ◽  
Metastable Form ◽  
Local Vibrational Modes ◽  
Vibronic Transitions

We report on the energetics, electrical and optical activity of small self-interstitial (I3 and I4) clusters in Si, found from ab-initio density-functional modeling studies. I4 possesses nine local vibrational modes above the Raman edge, which account for up to three dipole-allowed vibronic transitions observed in recent experiments associated with the X-photoluminescent line. Another prominent photoluminescent line (known as the W-line) that shows a trigonal stress-induced splitting pattern, has been previously assigned to I3. Our analysis of the LVMs of a metastable form of I3 support this assignment.

Local Vibrational Modes at AsN in Cubic GaN: Comparing Ab-Initio Calculations to a Semi-Empirical Model

1997 ◽  
Vol 258-263 ◽  
pp. 1179-1184 ◽  
Author(s):  
K. Petzke ◽  
C. Göbel ◽  
Christoph Schrepel ◽  
P. Thurian ◽  
Udo Scherz
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Empirical Model ◽  
Vibrational Modes ◽  
Cubic Gan ◽  
Local Vibrational Modes ◽  
Semi Empirical
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