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Electronic Band Structure and Optical Response of Spinel SnX_(2)O_(4)(X=Mg,Zn)through Modified Becke-Johnson Potential

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Chinese Physics Letters 2013年第4期30卷 177-180页

作者： A.Manzar G.Murtaza R.Khenata S.Muhammad hayatullah Department of Physics Hazara University MansehraKPKPakistan Materials Modeling Lab Department of PhysicsIslamia College UniversityPeshawarPakistan LPQ3M Laboratory Institute of Science and TechnologyUniversity of MascaraAlgeria Department of Physics and Astronomy King Saud UniversityP.O.Box 2455Riyadh 11451Saudi Arabia

The modified Becke–Johnson exchange potential approximation is applied to predict the band structure,optical parameters and electron density of SnMg_(2)O_(4)and SnZn_(2)O_(4).The local density approximation,generalized gradient approximation(GGA),EV-GGA significantly underestimate the direct band gap values compared to modified Becke–Johnson *** band gap dependent optical parameters such as dielectric constant,index of refraction,reflectivity,and optical conductivity are calculated and analyzed.A prominent feature of cation replacement is observed and analyzed for these studied *** replacement of the cation Mg by Zn leads to a significant reduction in the value of band gap and consequently affects its dependant optical *** variation is of crucial importance for device fabrication in different regions of the spectrum.

关键词： approximation (4) Modified

Electronic Band Profile and Optical Response of Spinel MgIn_(2)O_(4)through Modified Becke-Johnson Potential

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Chinese Physics Letters 2013年第6期30卷 190-193页

We employ the first-principles technique based on the modified Becke–Johnson(BJ)exchange potential for the prediction of the electronic band structure,optical properties,and electron density of the cubic MgIn_(2)O_(4)spinel *** is found that the calculated band gap value with the modified BJ approximation is significantly improved over the results based on the generalized gradient approximation and the local density approximation in comparison to the experimental *** band gap dependent optical parameters such as the dielectric constant,refractive index,reflectivity,optical conductivity,and electron density are *** optical response suggests that MgIn_(2)O_(4)is an applicant material in optoelectronic devices in various parts of the energy spectrum like MgAl_(2)O_(4)and MgGa_(2)O_(4).

关键词： approximation Modified reflectivity

Electronic and Optical Properties of Spinel GeMg2O4 and GeCd2O4

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Chinese Physics Letters 2013年第12期30卷 134-138页

Oxide spinels have potential applications in optoelectronics and optics *** this work the electronic band structure and optical properties of GeMg2O4 and GeCd2O4 are calculated by first principles technique based on the new potential approximation known as the modified Becke-Johnson exchange potential approximation(mBJ).The local density and generalized gradient approximations significantly underestimate the direct band gap values compared to the *** band gap dependent optical parameters such as dielectric constant,refractive index,reflectivity and optical conductivity are calculated and *** replacement of the cation is observed and analyzed for the compounds studied and a prominent change is *** replacement of the cation Mg by Cd reduces the band gap and its dependent optical *** device fabrication in different regions of the spectrum this variation is strongly recommended.

关键词： approximation potential reflectivity

Electronic and Optic Properties of Cubic Spinel CdX2O4 （X=In, Ga, Al） through Modified Becke-Johnson Potential

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Chinese Physics Letters 2014年第6期31卷 186-189页

作者： A. Manzar G. Murtaza R. Khenata Masood Yousaf S. Muhammad hayatullah Department of Physics Hazara University Mansehra KPK Pakistan Materials Modeling Lab Department of Physics Islamia College University Peshawar Pakistan LPQ3M Laboratory Institute of Science and Technology University of Mascara Algeria Physics Department Faculty of Science Universiti Teknologi Malaysia Skudai81310 Johor Malaysia

A new potential approximation known as modified Becke-Johnson based on density functional theory is applied to compute the electronic band profile and optical response of CdIn2O4, CdGa2O4 and CDAl2O4 compounds. The direct band gap with common LDA, GGA and EV-GGA is drastically underestimated compared with modified 13ecke-Johnson approximation, whose results are significantly closer to the experimental findings. The optical properties like dielectric constant, refractive index, reflectivity, optical conductivity and absorption coefficient axe also computed. A unique characteristic associated with cation replacement is studied; the replacement of cation In by Ga and Ga by AI significantly reduces the direct energy band gap in these compounds. This variation is of crucial importance for band gap dependent optical properties of these compounds, which is also proof for applications of these compounds in optoelectronic devices.

关键词： Cadmium compounds

FirstPrincipleCalculations of the Ground and Excited State Properties of RbPbF_(3)

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Chinese Physics Letters 2013年第9期30卷 128-131页

作者： hayatullah G.Murtaza R.Khenata S.Naeem M.N.Khalid S.Mohammad Materials Modeling Lab Hazara UniversityMansehraPakistan Materials Modeling Lab Department of PhysicsIslamia College UniversityPeshawarPakistan LPQ3M Laboratory Institute of Science and TechnologyUniversity of MascaraAlgeria Department of Physics and Astronomy King Saud UniversityP.O.Box 2455Riyadh 11451Saudi Arabia

Structural,elastic,electronic,chemical bonding and optical properties of the cubic RbPbF 3 compound under pres-sure are studied using a highly accurate state-of-the-art full potential linearized augmented plane wave *** exchange correlation effects are included through the generalized gradient and modified Becke–Johnson ex-change *** lattice constant and band gap of the cubic RbPbF 3 decreases with enhanced *** 3 is brittle,elastically anisotropic,and a direct bandgap *** optical properties such as refractive index𝑜(ω),extinction coefficient𝑙(ω),reflectivity𝑆(ω),and optical conductivity𝜏(ω)are predicted.

关键词： potential. material. method.