Yıl 2017, Cilt 41, Sayı 3, 238 - 243, 01.06.2017

### A DFT study on the electronic structure of tungsten trioxide polymorphs

Yıl 2017, Cilt 41, Sayı 3, 238 - 243, 01.06.2017

### Öz

Tungsten trioxide ($WO_{3})$ 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 $WO_{3}$ 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.

### Ayrıntılar

Bölüm Makaleler Masoud MANSOURI Bu kişi benim Tahereh MAHMOODI Bu kişi benim 1 Haziran 2017 Yıl 2017, Cilt 41, Sayı 3

### Kaynak Göster

 Bibtex @ { tbtkphysics401918, journal = {Turkish Journal of Physics}, issn = {1300-0101}, eissn = {1303-6122}, address = {}, publisher = {TÜBİTAK}, year = {2017}, volume = {41}, number = {3}, pages = {238 - 243}, title = {A DFT study on the electronic structure of tungsten trioxide polymorphs}, key = {cite}, author = {Mansourı, Masoud and Mahmoodı, Tahereh} } APA Mansourı, M. & Mahmoodı, T. (2017). A DFT study on the electronic structure of tungsten trioxide polymorphs . Turkish Journal of Physics , 41 (3) , 238-243 . Retrieved from https://dergipark.org.tr/tr/pub/tbtkphysics/issue/35851/401918 MLA Mansourı, M. , Mahmoodı, T. "A DFT study on the electronic structure of tungsten trioxide polymorphs" . Turkish Journal of Physics 41 (2017 ): 238-243 Chicago Mansourı, M. , Mahmoodı, T. "A DFT study on the electronic structure of tungsten trioxide polymorphs". Turkish Journal of Physics 41 (2017 ): 238-243 RIS TY - JOUR T1 - A DFT study on the electronic structure of tungsten trioxide polymorphs AU - MasoudMansourı, TaherehMahmoodı Y1 - 2017 PY - 2017 N1 - DO - T2 - Turkish Journal of Physics JF - Journal JO - JOR SP - 238 EP - 243 VL - 41 IS - 3 SN - 1300-0101-1303-6122 M3 - UR - Y2 - 2022 ER - EndNote %0 Turkish Journal of Physics A DFT study on the electronic structure of tungsten trioxide polymorphs %A Masoud Mansourı , Tahereh Mahmoodı %T A DFT study on the electronic structure of tungsten trioxide polymorphs %D 2017 %J Turkish Journal of Physics %P 1300-0101-1303-6122 %V 41 %N 3 %R %U ISNAD Mansourı, Masoud , Mahmoodı, Tahereh . "A DFT study on the electronic structure of tungsten trioxide polymorphs". Turkish Journal of Physics 41 / 3 (Haziran 2017): 238-243 . AMA Mansourı M. , Mahmoodı T. A DFT study on the electronic structure of tungsten trioxide polymorphs. Turkish Journal of Physics. 2017; 41(3): 238-243. Vancouver Mansourı M. , Mahmoodı T. A DFT study on the electronic structure of tungsten trioxide polymorphs. Turkish Journal of Physics. 2017; 41(3): 238-243. IEEE M. Mansourı ve T. Mahmoodı , "A DFT study on the electronic structure of tungsten trioxide polymorphs", Turkish Journal of Physics, c. 41, sayı. 3, ss. 238-243, Haz. 2017
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