| 3 | The effect of replacing pnictogen elements on the physical properties of SrMg_2X_2(X=N,P,As,Sb,Bi) Zintl compounds显示文摘The effect of replacing the anion from N to Bi down the group in the periodic table is investigated on SrMg_2X_2(X = N,P,As,Sb,Bi).A full potential linearized augmented plane wave plus local orbitals method is used along with different exchange–correlation potentials to obtain the lattice constants,phonons,electronic,and optical properties of the Sr Mg_2X_2(X = N,P,As,Sb,Bi) Zintl compounds.A good agreement is achieved and our calculations are validated by previous experimental and theoretical data.All compounds have shown stable dynamical behavior with gamma centered longitudinal response having no imaginary frequencies.Electronic band structures reveal the semiconducting nature of the compounds.The Pnictogen(X)-p state contributed mainly in the valence band and the Sr-d state forms the conduction of the compounds.Relative charge transfer and low overlapping of the atomic densities indicates the preferable ionic bonding character of these materials.In the optical properties,real and imaginary parts of dielectric function,complex refractive index,birefringence,reflectivity,and optical conductivity are calculated.These compounds can be utilized in the optical and optoelectronic devices. | G Murtaza Abdul Ahad Khan M Yaseen A Laref Naeem Ullah Inayat ur Rahman | 2018 | Chinese Physics B2018，27，4： | 0 |
| 4 | Exploring ferromagnetic half-metallic nature of Cs2NpBr6 via spin polarized density functional theory显示文摘By employing the spin resolved density functional theory, half-metallic character is investigated in Cs2NpBr6 having a K2PtCl6-type structure. The results precisely predict the half-metallic behavior of Cs2NpBr6. In spin-down state it presents an indirect band gap, while in spin-up channel it turns metallic. The structure optimization confirms the half-metallic nature in ferromagnetic configuration. The calculated magnetic moment is 3 μB toward which the main contributor is the Np atom.Furthermore, all the computed results are compared with the available experimental and theoretical values. According to the present analysis, we recommend Cs2NpBr6 for spintronic applications. | Malak Azmat Ali G Murtaza A Laref | 2020 | Chinese Physics B2020，29，6： | 0 |
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