New Insight into the Electronic and Magnetic Properties of Sub-Stoichiometric WO3: A Theoretical Perspective

Trioni, Mario Italo; Cargnoni, Fausto; Americo, Stefano; Soave, Raffaella

doi:10.3390/cryst14040372

Open AccessArticle

New Insight into the Electronic and Magnetic Properties of Sub-Stoichiometric WO₃: A Theoretical Perspective

Istituto di Scienze e Tecnologie Chimiche “Giulio Natta” (SCITEC), Consiglio Nazionale delle Ricerche (CNR), Via Golgi 19, I-20133 Milano, Italy

^*

Author to whom correspondence should be addressed.

^†

Current address: Department of Physics, Center for Atomic-Scale Materials Design (CAMD), Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark.

Crystals 2024, 14(4), 372; https://doi.org/10.3390/cryst14040372

Submission received: 25 March 2024 / Revised: 9 April 2024 / Accepted: 11 April 2024 / Published: 16 April 2024

(This article belongs to the Special Issue Emergent Properties in Strongly Correlated Materials)

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Abstract

We present a theoretical investigation on the wide-band-gap semiconductor WO

_{3}

in its room-temperature monoclinic structure. We carried out density functional theory and GGA-1/2 calculations on the bulk phase and the most stable (001) surface of the material, either in their stoichiometric form or in the presence of oxygen vacancies at various concentrations. Concerning the bulk phase, our results show how the inclusion of these defects correctly reproduces the intrinsic n-type doping of the material. The system is also found to be magnetic at reasonably high defect concentrations. As for the surface, the presence of vacancies gives rise to a magnetic behavior, whose features depend on the relative arrangement of native point defects. Oxygen vacancies are also responsible for additional tungsten oxidation states in both bulk and surface. Based on these results, we provide a rationale for the interpretation of most experimental data of this material and, possibly, other widespread transition metal oxides with similar properties and applications such as ReO

_{3}

, TiO

_{2}

, and SnO

_{2}

.

Keywords: WO₃; oxygen vacancies; first-principle calculations; electronic properties; thermodynamic stability

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MDPI and ACS Style

Trioni, M.I.; Cargnoni, F.; Americo, S.; Soave, R. New Insight into the Electronic and Magnetic Properties of Sub-Stoichiometric WO₃: A Theoretical Perspective. Crystals 2024, 14, 372. https://doi.org/10.3390/cryst14040372

AMA Style

Trioni MI, Cargnoni F, Americo S, Soave R. New Insight into the Electronic and Magnetic Properties of Sub-Stoichiometric WO₃: A Theoretical Perspective. Crystals. 2024; 14(4):372. https://doi.org/10.3390/cryst14040372

Chicago/Turabian Style

Trioni, Mario Italo, Fausto Cargnoni, Stefano Americo, and Raffaella Soave. 2024. "New Insight into the Electronic and Magnetic Properties of Sub-Stoichiometric WO₃: A Theoretical Perspective" Crystals 14, no. 4: 372. https://doi.org/10.3390/cryst14040372

APA Style

Trioni, M. I., Cargnoni, F., Americo, S., & Soave, R. (2024). New Insight into the Electronic and Magnetic Properties of Sub-Stoichiometric WO₃: A Theoretical Perspective. Crystals, 14(4), 372. https://doi.org/10.3390/cryst14040372

Note that from the first issue of 2016, this journal uses article numbers instead of page numbers. See further details here.

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New Insight into the Electronic and Magnetic Properties of Sub-Stoichiometric WO₃: A Theoretical Perspective

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