Electronic structure of molecular crystals containing edge dislocations

2001 ◽  
Vol 89 (9) ◽  
pp. 4962-4970 ◽  
Author(s):  
Maija M. Kuklja ◽  
A. Barry Kunz
Keyword(s):  
Electronic Structure ◽  
Molecular Crystals ◽  
Edge Dislocations ◽  
Structure Of Molecular Crystals

scholarly journals Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol

2017 ◽  
Vol 19 (44) ◽  
pp. 29940-29953 ◽  
Author(s):  
Ctirad Červinka ◽  
Gregory J. O. Beran
Keyword(s):  
Electronic Structure ◽  
Low Temperature ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Molecular Crystals ◽  
Electronic Structure Methods

To investigate the performance of quasi-harmonic electronic structure methods for modeling molecular crystals at finite temperatures and pressures, thermodynamic properties are calculated for the low-temperature α polymorph of crystalline methanol and their computational uncertainties are analyzed.

Theoretical Study of the Electronic Structure of Threading Edge Dislocations in GaN

2018 ◽  
Vol 86 (12) ◽  
pp. 41-49
Author(s):  
Takashi Nakano ◽  
Masaaki Araidai ◽  
Kenji Shiraishi ◽  
Atsushi Tanaka ◽  
Yoshio Honda ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Theoretical Study ◽  
Edge Dislocations
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