Density functional theory and interatomic potential study of structural, mechanical and surface properties of calcium oxalate materials

RSC Advances ◽  
2012 ◽  
Vol 2 (11) ◽  
pp. 4664 ◽  
Author(s):  
Devis Di Tommaso ◽  
Sergio E. Ruiz Hernández ◽  
Zheimei Du ◽  
Nora H. de Leeuw
Keyword(s):  
Density Functional Theory ◽  
Calcium Oxalate ◽  
Surface Properties ◽  
Density Functional ◽  
Interatomic Potential ◽  
Functional Theory ◽  
Potential Study

Insights from Density Functional Theory Calculations into the Effects of the Adsorption and Dissociation of Water on the Surface Properties of Zinc Diphosphide (ZnP2) Nanocrystals

2021 ◽  
Author(s):  
Barbara Farkas ◽  
Aleksandar Zivkovic ◽  
Veikko Uahengo ◽  
Nelson Yaw Dzade ◽  
Nora Henriette De Leeuw
Keyword(s):  
Density Functional Theory ◽  
Surface Structure ◽  
Surface Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Photovoltaic Applications ◽  
Zinc Diphosphide ◽  
Adsorption And Dissociation

Zinc phosphides (ZnP2 and Zn3P2) are emerging absorber materials for photovoltaic applications owing to their abundancy and non-toxic nature. Herein, we provide a comprehensive characterisation of the surface structure, composition,...

Research with KNbO 3 Bulk and Surface Properties Based on Density Functional Theory

2013 ◽  
Vol 30 (2) ◽  
pp. 027302 ◽  
Author(s):  
Hong-Guo Sun ◽  
Zhong-Xiang Zhou ◽  
Cheng-Xun Yuan ◽  
Xiao-Niu Yang
Keyword(s):  
Density Functional Theory ◽  
Surface Properties ◽  
Density Functional ◽  
Functional Theory
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