Mechanical and thermodynamical stability of BiVO4 polymorphs using first-principles study
First principles calculations of structural, electronic, mechanical, and thermodynamic
properties of different polymorphs of BiVO 4 are performed using Bender-type plane/wave
ultrasoft pseudopotentials within the generalized gradient approximation (GGA) in the frame
of density functional theory (DFT). The calculated structural and electronic properties are
consistent with the previous theoretical and experimental results. The electronic structures
reveal that m-BiVO 4, op-BiVO 4, and st-BiVO 4 have indirect band gaps, on the other hand …
properties of different polymorphs of BiVO 4 are performed using Bender-type plane/wave
ultrasoft pseudopotentials within the generalized gradient approximation (GGA) in the frame
of density functional theory (DFT). The calculated structural and electronic properties are
consistent with the previous theoretical and experimental results. The electronic structures
reveal that m-BiVO 4, op-BiVO 4, and st-BiVO 4 have indirect band gaps, on the other hand …
[HTML][HTML] Mechanical and thermodynamical stability of BiVO 4 polymorphs using first-principles study
UIAKM Farid, HLM Nurul, IHM Tariqul, M Al Helal… - 2011 - cpb.iphy.ac.cn
First principles calculations of structural, electronic, mechanical, and thermodynamic
properties of different polymorphs of BiVO 4 are performed using Bender-type plane/wave
ultrasoft pseudopotentials within the generalized gradient approximation (GGA) in the frame
of density functional theory (DFT). The calculated structural and electronic properties are
consistent with the previous theoretical and experimental results. The electronic structures
reveal that m-BiVO 4, op-BiVO 4, and st-BiVO 4 have indirect band gaps, on the other hand …
properties of different polymorphs of BiVO 4 are performed using Bender-type plane/wave
ultrasoft pseudopotentials within the generalized gradient approximation (GGA) in the frame
of density functional theory (DFT). The calculated structural and electronic properties are
consistent with the previous theoretical and experimental results. The electronic structures
reveal that m-BiVO 4, op-BiVO 4, and st-BiVO 4 have indirect band gaps, on the other hand …
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