First-principles linear combination of atomic orbitals method for the cohesive and structural properties of solids: Application to diamond

1984 ◽  
Vol 29 (6) ◽  
pp. 3470-3481 ◽  
Author(s):  
James R. Chelikowsky ◽  
Steven G. Louie
Keyword(s):  
Linear Combination ◽  
Structural Properties ◽  
First Principles ◽  
Atomic Orbitals

High-pressure structural phase transition and metallization in Ga2S3 under non-hydrostatic and hydrostatic conditions up to 36.4 GPa

2021 ◽  
Author(s):  
Linfei Yang ◽  
Jianjun Jiang ◽  
Lidong Dai ◽  
Haiying Hu ◽  
Meiling Hong ◽  
...  
Keyword(s):  
Phase Transition ◽  
Raman Spectroscopy ◽  
High Pressure ◽  
Structural Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Theoretical Calculations ◽  
Structural Phase

The vibrational, electrical and structural properties of Ga2S3 were explored by Raman spectroscopy, EC measurements, HRTEM and First-principles theoretical calculations under different pressure environments up to 36.4 GPa.

scholarly journals First principles simulations of the magnetic and structural properties of Iron

2004 ◽  
Vol 40 (4) ◽  
pp. 371-377 ◽  
Author(s):  
V. M. García-Suárez ◽  
C. M. Newman ◽  
C. J. Lambert ◽  
J. M. Pruneda ◽  
J. Ferrer
Keyword(s):  
Structural Properties ◽  
First Principles

A First-Principles Study of the Electronic and Structural Properties of γ-TaON.

ChemInform ◽  
2007 ◽  
Vol 38 (27) ◽  
Author(s):  
Holger Wolff ◽  
Thomas Bredow ◽  
Martin Lerch ◽  
Heikko Schilling ◽  
Elisabeth Irran ◽  
...  
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Study ◽  
Electronic And Structural Properties
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