| 1 | Optoelectronic and thermoelectric properties of Zintl YLi_(3)A_(2)(A = Sb,Bi) compounds through modified Becke-Johnson potential显示文摘In the present work,we investigate the structural,optoelectronic and thermoelectric properties of the YLi_3X_2(X = Sb,Bi) compounds using the full potential augmented plane wave plus local orbital(FP-APW+lo) method.The exchangecorrelation potential is treated with the generalized gradient approximation/local density approximation(GGA/LDA) and with the modified Becke-Johnson potential(TB-mBJ) in order to improve the electronic band structure calculations.In addition,the estimated ground state properties such as the lattice constants,external parameters,and bulk moduli agree well with the available experimental data.Our band structure calculations with GGA and LDA predict that both compounds have semimetallic behaviors.However,the band structure calculations with the GGA/TB-mBJ approximation indicate that the ground state of the YLi_3Sb_2 compound is semiconducting and has an estimated indirect band gap(Γ-L) of about 0.036 eV while the ground state of YLi_3Bi_2 compound is semimetallic.Conversely the LDA/TB-mBJ calculations indicate that both compounds exhibit semiconducting characters and have an indirect band gap(Γ-L) of about 0.15 eV and 0.081 eV for YLi_3Sb and YLi_3Bi_2 respectively.Additionally,the optical properties reveal strong responses of the herein materials in the energy range between the IR and extreme UV regions.Thermoelectric properties such as thermal conductivity,electrical conductivity,Seebeck coefficient,and thermo power factors are also calculated. | T Seddik G Ugur R Khenata S Ugur F Soyalp G Murtaza D P Rai A Bouhemadou S Bin Omran | 2016 | Chinese Physics B2016，25，10： | 1 |
| 2 | First-principles study of structural,electronic,and optical properties of cubic InAs_xN_yP_(1-x-y) triangular quaternary alloys显示文摘In this paper, we investigated the structural, electronic and optical properties of InAs, InN and InP binary compounds and their related ternary and quaternary alloys by using the full potential linearized augmented plane wave(FP-LAPW)method based on density functional theory(DFT). The total energies, the lattice parameters, and the bulk modulus and its first pressure derivative were calculated using different exchange correlation approximations. The local density approach(LDA) and Tran–Blaha modified Becke–Johnson(TB-m BJ) approximations were used to calculate the band structure.Nonlinear variations of the lattice parameters, the bulk modulus and the band gap with compositions x and y are found.Furthermore, the optical properties and the dielectric function, refractive index and loss energy were computed. Our results are in good agreement with the validated experimental and theoretical data found in the literature. | I Hattabi A Abdiche F Soyalp R Moussa R Riane K Hadji S Bin-Omran R Khenata | 2017 | Chinese Physics B2017，26，1： | 0 |
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