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Full-Text Articles in Physical Sciences and Mathematics
Ab Initio Study Of Li2 Cata2 O7 Compound: Electronic And Optical Properties Forthree Phases, Murat Ayci̇bi̇n
Ab Initio Study Of Li2 Cata2 O7 Compound: Electronic And Optical Properties Forthree Phases, Murat Ayci̇bi̇n
Turkish Journal of Physics
The Li2 CaTa2 O7 compound belongs to the Ruddlesden-Popper family of layered perovskites. First principle approximation was used to investigate the electronic band structure and optical properties of the compound for three phases. Independent of the studied compound's structural type, Li2 CaTa2 O7 has semiconductor behavior and direct transition. In addition, the forbidden energy band gap of the compound decreases with rising temperature, as expected. Furthermore, the 3d orbital of Ca contributes to the conduction band due to the crystal field effect. Moreover, the optical response of the chosen axes of the compound to incoming electromagnetic rays varies with phase …
Pressure-Induced Structural Phase Transition And Electronic Structure Of In$_{1-X}$Ga$_{X}$P Alloys: A Dft Study, Kabita Khoirom, Indrajit Sharma, Brojen Singh, Ramkumar Thapa
Pressure-Induced Structural Phase Transition And Electronic Structure Of In$_{1-X}$Ga$_{X}$P Alloys: A Dft Study, Kabita Khoirom, Indrajit Sharma, Brojen Singh, Ramkumar Thapa
Turkish Journal of Physics
We present the density functional calculation to study the pressure-induced structural phase transition and electronic structure of In$_{1-x}$Ga$_{x}$P ($x =$ 0.0, 0.25, 0.5, 0.75, 1) alloys. We report the optimized structural parameters such as lattice constant, bulk modulus, and derivative of the bulk modulus of the alloys. Our calculation confirms that the alloys in the zinc-blende structure are more stable than in the rock-salt structure. The phase transition study from zinc-blende to rock-salt under pressure shows that the transition pressure increases with an increase in doping concentration. The energy band diagram of the alloys in the zinc-blende phase reveals a …