Determination of the structure ofγ-alumina from interatomic potential and first-principles calculations: The requirement of significant numbers of nonspinel positions to achieve an accurate structural model

2005 ◽  
Vol 71 (22) ◽  
Author(s):  
Gianluca Paglia ◽  
Andrew L. Rohl ◽  
Craig E. Buckley ◽  
Julian D. Gale
Keyword(s):  
First Principles ◽  
Structural Model ◽  
Interatomic Potential ◽  
First Principles Calculations

Determination of spin-wave stiffness in the Fe-Si system using first-principles calculations

2021 ◽  
Vol 104 (6) ◽  
Author(s):  
Matteo Rinaldi ◽  
Matous Mrovec ◽  
Manfred Fähnle ◽  
Ralf Drautz
Keyword(s):  
Spin Wave ◽  
First Principles ◽  
First Principles Calculations

Theoretical Insight into Faceted ZnS Nanowires and Nanotubes from Interatomic Potential and First-Principles Calculations

2008 ◽  
Vol 112 (10) ◽  
pp. 3509-3514 ◽  
Author(s):  
Lijuan Li ◽  
Mingwen Zhao ◽  
Xuejuan Zhang ◽  
Zhonghua Zhu ◽  
Feng Li ◽  
...  
Keyword(s):  
First Principles ◽  
Interatomic Potential ◽  
First Principles Calculations ◽  
Theoretical Insight ◽  
Insight Into

Formation of hybrid ABX3perovskite compounds for solar cell application: first-principles calculations of effective ionic radii and determination of tolerance factors

2017 ◽  
Vol 46 (11) ◽  
pp. 3500-3509 ◽  
Author(s):  
Markus Becker ◽  
Thorsten Klüner ◽  
Michael Wark
Keyword(s):  
Solar Cell ◽  
Charge Density ◽  
First Principles ◽  
First Principles Calculations ◽  
Stability Criteria ◽  
Ionic Radii ◽  
Solar Cell Application ◽  
Molecular Cations ◽  
Tolerance Factors

Stability criteria of potential ABX3perovskite compounds are calculated using charge-density dependent effective ionic radii of molecular cations.

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