DFT investigation of half-metallic ferromagnetic rare earth based spinels MgHo_(2)Z_(4)(Z=S,Se)  被引量:1

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作  者:Maiza Zanib Mumtaz Manzoor N.A.Noor M.Waqas Iqbal Mazia Asghar H.H.Hegazy A.Laref 

机构地区:[1]Department of Physics,Riphah International University,Lahore Campus,Pakistan [2]Research Centre for Advanced Materials Science,King Khalid University,P.O.Box 9004,Abha,Saudi Arabia [3]Department of Physics,Faculty of Science,King Khalid University,P.O.Box 9004,Abha,Saudi Arabia [4]Department of Physics and Astronomy,College of Science,King Saud University,Riyadh,11451,Saudi Arabia

出  处:《Journal of Rare Earths》2024年第1期121-128,I0005,共9页稀土学报(英文版)

基  金:the Deanship of Scientific Research at King Khalid University for funding this work through the small Groups Project under grant number(R.G.P.1/153/43)。

摘  要: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 data.In addition,Born stability criteria and negative formation energy show that our studied spinels are also structurally and dynamically stable in the cubic phase.For ferromagnetic(FM)state stability,we also calculated the energy differences among FM,antiferromagnetic(AFM),and non-magnetic(NM)states.Additionally,Curie temperatures of ferromagnetic phases were also estimated.We 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 DOS.Further,spin magnetic moment was explained in terms of anion,cation,and sharing charge on studied spinels.In 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 

分 类 号:TB34[一般工业技术—材料科学与工程]

 

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