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First-Principles Calculation of MoO₂ and MoO₃ Electronic and Optical Properties Compared with Experimental Data.

ABSTRACT: MoO₃ and MoO₂ systems have attracted particular attention for many widespread applications thanks to their electronic and optical peculiarities; from the crystallographic point of view, MoO₃ adopts a thermodynamically stable orthorhombic phase (α-MoO₃) belonging to the space group Pbmn, while MoO₂ assumes a monoclinic arrangement characterized by space group P2₁/c. In the present paper, we investigated the electronic and optical properties of both MoO₃ and MoO₂ by using Density Functional Theory calculations, in particular, the Meta Generalized Gradient Approximation (MGGA) SCAN functional together with the PseudoDojo pseudopotential, which were used for the first time to obtain a d

SUBMITTER: Pavoni E

PROVIDER: S-EPMC10144520 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature

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First-Principles Calculation of MoO₂ and MoO₃ Electronic and Optical Properties Compared with Experimental Data.

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First-Principles Calculation of MoO2 and MoO3 Electronic and Optical Properties Compared with Experimental Data.

OmicsDI is part of the ELIXIR infrastructure

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First-Principles Calculation of MoO₂ and MoO₃ Electronic and Optical Properties Compared with Experimental Data.