About: First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni)

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About: First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni) Goto Sponge NotDistinct Permalink

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Description	We report a first-principles study of structural, electronic and magnetic properties of crystalline alloys Zn1-xTMxS (TM = Fe, Co and Ni) at x = 0.25. Structural properties are computed from the total ground state energy convergence and it is found that the cohesive energies of Zn1-xTMxS are greater than that of zincblende ZnS. We also study the spin-polarized electronic band structures, total and partial density of states and the effect of TM 3d states. Our results exhibit that Zn0.75Fe0.25S, Zn0.75Co0.25S and Zn0.75Ni0.25S are half-metallic ferromagnetic with a magnetic moment of 4 mu(B), 3 mu(B) and 2 mu(B), respectively. Furthermore, we calculate the TM 3d spin-exchange-splitting energies Delta(x)(d), Delta x(x-d), exchange constants N-0 alpha and N-0 beta, crystal field splitting (Delta E-cryst = E-t2g - E-eg), and find thatp-d hybridization reduces the local magnetic moment of TM from its free space charge value. Moreover, robustness of Zn1-xTMxS with respect to the variation of lattice constant We report a first-principles study of structural, electronic and magnetic properties of crystalline alloys Zn1-xTMxS (TM = Fe, Co and Ni) at x = 0.25. Structural properties are computed from the total ground state energy convergence and it is found that the cohesive energies of Zn1-xTMxS are greater than that of zincblende ZnS. We also study the spin-polarized electronic band structures, total and partial density of states and the effect of TM 3d states. Our results exhibit that Zn0.75Fe0.25S, Zn0.75Co0.25S and Zn0.75Ni0.25S are half-metallic ferromagnetic with a magnetic moment of 4 mu(B), 3 mu(B) and 2 mu(B), respectively. Furthermore, we calculate the TM 3d spin-exchange-splitting energies Delta(x)(d), Delta x(x-d), exchange constants N-0 alpha and N-0 beta, crystal field splitting (Delta E-cryst = E-t2g - E-eg), and find thatp-d hybridization reduces the local magnetic moment of TM from its free space charge value. Moreover, robustness of Zn1-xTMxS with respect to the variation of lattice constant (en)
Title	First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni) First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni) (en)
skos:prefLabel	First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni) First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni) (en)
skos:notation	RIV/60076658:12640/10:00012198!RIV11-MSM-12640___
http://linked.open...avai/riv/aktivita	I S Z
http://linked.open...avai/riv/aktivity	I, S, Z(MSM6007665808)
http://linked.open...iv/cisloPeriodika	2
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Reshak, Ali Hussain Saeed, Yasir
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Jihočeská univerzita v Českých Budějovicích / Ústav fyzikální biologie
http://linked.open...dnocenehoVysledku	259324
http://linked.open...ai/riv/idVysledku	RIV/60076658:12640/10:00012198
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Half-metallic ferromagnetism; FPLAPW; Structural; Electronic and magnetic (en)
http://linked.open.../riv/klicoveSlovo	Half-metallic ferromagnetism FPLAPW Structural Electronic and magnetic
http://linked.open...odStatuVydavatele	CH - Švýcarská konfederace
http://linked.open...ontrolniKodProRIV	[DF1496BB4918]
http://linked.open...i/riv/nazevZdroje	Journal of Alloys and Compounds
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	508
http://linked.open...iv/tvurceVysledku	Reshak, Ali Hussain Saeed, Yasir Shaukat, A. Nazir, S.
http://linked.open...ain/vavai/riv/wos	000283954000010
http://linked.open...n/vavai/riv/zamer	Fyzikální biologie -nové přístupy v biologickém výzkumu
issn	0925-8388
number of pages	6 (xsd:int)
http://localhost/t...ganizacniJednotka	12640
is http://linked.open...avai/riv/vysledek of	First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni) First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni) First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni)

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