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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 …
The Temperature Dependence Of The Electronic Structure Of Si \Delta-Doped Gaas, Emi̇ne Öztürk
The Temperature Dependence Of The Electronic Structure Of Si \Delta-Doped Gaas, Emi̇ne Öztürk
Turkish Journal of Physics
We investigated theoretically the change of electronic properties of Si \delta-doped GaAs layer as a function of temperature. We studied the influence of temperature on the donor concentration for a nonuniform distribution, which is taken as different from the known Gaussian distribution. In order to obtain the electronic structure we have calculated self-consistent Schrödinger - Poisson equations. We have seen that the change of the electronic properties as dependent on temperature is less pronounced at higher doping concentration.
Electronic Structure Of Optimized Si_{M}H_{N} Clusters: Mindo3 And Am1 Calculations, Şakir Erkoç, Lemi Türker
Electronic Structure Of Optimized Si_{M}H_{N} Clusters: Mindo3 And Am1 Calculations, Şakir Erkoç, Lemi Türker
Turkish Journal of Physics
We have investigated the electronic structure of optimized hydrogenated silicon microclusters. Si_{m}H_{n} (m=2,3,5,6; n = 4,6) have been investigated. The calculations were performed using both MINDO3 and AM1 semiempirical molecular orbital methods.