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DFT investigation of half-metallic ferromagnetic rare earth based spinels MgHo_(2)Z_(4)(Z=S,Se)

Journal of Rare Earths 2024年第1期42卷 121-128,I0005页

作者： Maiza Zanib Mumtaz Manzoor N.A.Noor M.Waqas Iqbal Mazia Asghar H.H.Hegazy a.laref Department of Physics Riphah International UniversityLahore CampusPakistan Research Centre for Advanced Materials Science King Khalid UniversityP.O.Box 9004AbhaSaudi Arabia Department of Physics Faculty of ScienceKing Khalid UniversityP.O.Box 9004AbhaSaudi Arabia Department of Physics and Astronomy College of ScienceKing Saud UniversityRiyadh11451Saudi Arabia

Half-metallic ferromagnetism,mechanical as well as thermoelectric properties for rare earth-based spinels MgHo_(2)Z_(4)(Z=S,Se)were investigated using density functional theory(DFT).Structural optimization was done with Perdew-Burke-Ehrenzorf(PBE)sol-generalized gradient approximation(GGA)to calculate the lattice constant of both spinels comparable to experimental *** addition,Born stability criteria and negative formation energy show that our studied spinels are also structurally and dynamically stable in the cubic *** ferromagnetic(FM)state stability,we also calculated the energy differences among FM,antiferromagnetic(AFM),and non-magnetic(NM)***,Curie temperatures of ferromagnetic phases were also *** used Trans-Blaha improved BeckeJohnson(TB-mBJ)potential functional for electronics as well as magnetic characteristics,which lead to the consistent explanation of half-metallic ferromagnetism,representing the whole band-occupancy in material with exact detail of density of states(DOS).The stable FM state was examined in spinels due to the exchange splitting of Ho cation consisting of p-d hybridizations compatible with the result achieved for electronics band structure and ***,spin magnetic moment was explained in terms of anion,cation,and sharing charge on studied *** addition,the calculated thermoelectric properties clearly show that operation range of these systems may be utilized by future experimental works for identifying the potential applications of these systems.

关键词： Ho-based spinels DFT simulations Mechanical parameters Electronic properties HM ferromagnetism Figure of merit

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Voltage-controlled Kosterlitz–Thouless transitions and various kinds of Kondo behaviors in a triple dot device

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Chinese Physics B 2017年第9期26卷 376-380页

作者：熊永臣张俊周望怀 Amel laref School of Science and Advanced Functional Material and Photoelectric Technology Research InstitutionHubei University of Automotive Technology Department of Physics Faculty of Science National University of Singapore Department of Physics and Astronomy Science Faculty King Saud University

The transport property and phase transition for a parallel triple dot device are studied by adopting Wilson＇s numerical renormalization group technique, focusing on the effects of level spacings between neighboring dot sites. By keeping dot 2at the half-filled level and tuning the level differences, it is demonstrated that the system transits from local spin quadruplet to triplet and doublet sequently, and three kinds of Kondo peaks at the Fermi surface could be found, which are separated by two Kosterlitz–Thouless type quantum phase transitions and correspond to spin-3/2, spin-1, and spin-1/2 Kondo effect,respectively. To obtain a detailed understanding of these problems, the charge occupation, the spin–spin correlation, the transmission coefficient, and the temperature-dependent magnetic moment are shown, and necessary physical arguments are given.

关键词： triple quantum dot Kosterlitz–Thouless transition Kondo effect critical phenomena

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The effect of replacing pnictogen elements on the physical properties of SrMg_2X_2(X=N,P,As,Sb,Bi) Zintl compounds

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Chinese Physics B 2018年第4期27卷 369-375页

作者： G Murtaza Abdul Ahad Khan M Yaseen a.laref Naeem Ullah Inayat ur Rahman Materials Modelling Labortary Department of PhysicsIslamia College University Department of Physics University of the Peshawar Department of Physics University of AgricultureFaisalabad Department of Physics and Astronomy College of ScienceKing Saud University Department of Physics City University of Hong Kong

The effect of replacing the anion from N to Bi down the group in the periodic table is investigated on SrMg2X2（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 Mg2X2（X = N,P,As,Sb,Bi） Zintl compounds.A good agreement is achieved and our calculations are validated by previous experimental and theoretical *** compounds have shown stable dynamical behavior with gamma centered longitudinal response having no imaginary *** band structures reveal the semiconducting nature of the *** Pnictogen（X）-p state contributed mainly in the valence band and the Sr-d state forms the conduction of the *** charge transfer and low overlapping of the atomic densities indicates the preferable ionic bonding character of these *** the optical properties,real and imaginary parts of dielectric function,complex refractive index,birefringence,reflectivity,and optical conductivity are *** compounds can be utilized in the optical and optoelectronic devices.

关键词： Zintl compounds band structure optical response

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Exploring ferromagnetic half-metallic nature of Cs2NpBr6 via spin polarized density functional theory

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Chinese Physics B 2020年第6期29卷 364-368页

作者： Malak Azmat Ali G Murtaza a.laref Department of Physics Government Post Graduate Jahanzeb College Saidu SharifSwat 19130Khyber PakhtunkhwaPakistan Materials Modeling Laboratory Department of PhysicsIslamia College Peshawar 25120Khyber PakhtunkhwaPakistan Department of Physics and Astronomy College of SciencesKing Saud UniversityRiyadh11451 Kingdom of Saudi Arabia

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 ***, all the computed results are compared with the available experimental and theoretical values. According to the present analysis, we recommend Cs2NpBr6 for spintronic applications.

关键词： half-metallic ferromagnetic magnetic moment spintronics

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