Role of Oxygen Atoms in Bonding Properties of Semiconducting Tungsten Trioxide

Abstract:

We have computed the Mulliken’s population (MP) to deduce charge transfer from WO in semiconducting WO3 using density functional theory (DFT) within pseudopotential scheme. In the DFT scheme, second order generalized gradient approximation for exchange and correlation has been implemented for the first time. The MP data show significant difference in charge transfer between W and six non–equivalent O atoms. In addition, the full potential linearized augmented plane wave method has been applied to compute the partial and total density of states. The MP data have also been explained in terms of partial DOS.

• Periodical: Solid State Phenomena (Volume 209)
• Pages: 156-159
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.209.156
• Online since: November 2013
• Authors: N.L. Heda, Alpa Dashora, Jagrati Sahariya, B.L. Ahuja
• Keywords: Band Structure Calculations, Charge Transfer, Semiconductor Materials

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