Ab Initio Studies of Structure, Electronic Properties, and Relative Stability of SnO2 Nanoparticles as a Function of Stoichiometry, Temperature, and Oxygen Partial Pressure

2015 ◽  
Vol 119 (27) ◽  
pp. 15604-15617 ◽  
Author(s):  
C. A. Ponce ◽  
M. A. Caravaca ◽  
R. A. Casali
Keyword(s):  
Oxygen Partial Pressure ◽  
Partial Pressure ◽  
Ab Initio ◽  
Electronic Properties ◽  
Relative Stability ◽  
Sno2 Nanoparticles

scholarly journals Formation of intrinsic and silicon defects in MoO3 under varied oxygen partial pressure and temperature conditions: an ab initio DFT investigation

RSC Advances ◽  
2017 ◽  
Vol 7 (85) ◽  
pp. 53810-53821 ◽  
Author(s):  
D. S. Lambert ◽  
S. T. Murphy ◽  
A. Lennon ◽  
P. A. Burr
Keyword(s):  
Oxygen Partial Pressure ◽  
Partial Pressure ◽  
Ab Initio ◽  
Intrinsic Defect ◽  
Preparation Conditions ◽  
Photovoltaic Applications ◽  
Dft Simulations ◽  
Silicon Contamination ◽  
Silicon Defects ◽  
Ab Initio Dft

DFT simulations predict how varied MoO3 preparation conditions could change intrinsic defect concentrations and avoid silicon contamination in photovoltaic applications.

Surface structure and energetics of low index facets of bismuth ferrite

2020 ◽  
Vol 22 (28) ◽  
pp. 16400-16406
Author(s):  
Dennis Trujillo ◽  
Ayana Ghosh ◽  
Serge M. Nakhmanson ◽  
Sanjubala Sahoo ◽  
S. Pamir Alpay
Keyword(s):  
Oxygen Partial Pressure ◽  
Partial Pressure ◽  
Surface Structure ◽  
Electronic Properties ◽  
Thermodynamic Stability ◽  
Bismuth Ferrite ◽  
Chemical Potentials ◽  
Stability Structure

Thermodynamic stability, structure and electronic properties of BiFeO3 surfaces depend on oxygen partial pressure and chemical potentials of bismuth and iron.

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