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Mansouri, MasoudAuthor

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A DFT study on the electronic structure of tungsten trioxide polymorphs

Publicated to:Turkish Journal of Physics. 41 (3): 238-243 - 2017-01-01 41(3), DOI: 10.3906/fiz-1701-1

Authors: Mansouri, Masoud; Mahmoodi, Tahereh;

Affiliations

Islamic Azad Univ, Mashhad Branch, Fac Sci, Dept Phys, Mashhad, Iran - Author

Abstract

Tungsten trioxide (WO3) is an intermediate product in the recovery of tungsten from its minerals. Recently, it has attracted increasing attention due to its exclusive structural properties and its high potential in electronic applications. The crystal lattice of tungsten trioxide is highly dependent on temperature. In this paper we investigated the equilibrium structure of tungsten trioxide in four crystal systems, i.e. monoclinic system, tetragonal system, orthorhombic system, and cubic system. We did our first principle calculations using a pseudopotential model based on the spin dependent density functional theory and implementing generalized gradient approximation for exchange correlation energy. In each case, we calculated total energy, Fermi energy, band structure, and density of states and then we made comparisons. The results show that WO3 is a semiconductor in all four crystal structures with zero total magnetization. Moreover, tungsten trioxide has a direct band gap in the range of visible wavelength that improves its optical applications potentially.

Keywords

Band gapDosPolymorphTungsten trioxideWo3

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Turkish Journal of Physics, Q4 Agency Scopus (SJR), its regional focus and specialization in Physics and Astronomy (Miscellaneous), give it significant recognition in a specific niche of scientific knowledge at an international level.

Independientemente del impacto esperado determinado por el canal de difusión, es importante destacar el impacto real observado de la propia aportación.

Según las diferentes agencias de indexación, el número de citas acumuladas por esta publicación hasta la fecha 2025-06-09:

  • WoS: 4
  • Scopus: 7
  • OpenCitations: 5

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-06-09:

  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 21 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

    Leadership analysis of institutional authors

    This work has been carried out with international collaboration, specifically with researchers from: Iran.

    There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (MANSOURI, MASOUD) .