IFLP   13074
INSTITUTO DE FISICA LA PLATA
Unidad Ejecutora - UE
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Título:
Study of the magnetic and electronic properties of the Fe4N with pressure
Autor/es:
A.V. GIL REBAZA, J. DESIMONI, E.L. PELTZER Y BLANCÁ
Revista:
PHYSICA B - CONDENSED MATTER
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2009 vol. 404 p. 2872 - 2875
ISSN:
0921-4526
Resumen:
In thepresentwork,wereportab-initiostudiesofthemagneticpropertyvariationswithpressureof both ironsitesinthestructureofFe4N, usingfull-potentiallinearizedaugmentedplanewavemethod and thePerdew–Burke–Ernzerhoffunctionalandgeneralizedgradientapproximationtodescribethe exchange-correlationpotentialarereported.TheresultsshowthatthemagneticmomentofFeIis almost constantwhilethemagneticmomentofFeIIpresentsadiscontinuitywhenthelatticeparameter is varied.Thisisreflectedinthecompressionofthespinupanddownenergybandstodifferent concentrationpoints.ThevariationintheFeIImagnetizationarisesmainlyfromchangesinthedxy, dxz, dyz and dx2 y2 orbitals. 4N, usingfull-potentiallinearizedaugmentedplanewavemethod and thePerdew–Burke–Ernzerhoffunctionalandgeneralizedgradientapproximationtodescribethe exchange-correlationpotentialarereported.TheresultsshowthatthemagneticmomentofFeIis almost constantwhilethemagneticmomentofFeIIpresentsadiscontinuitywhenthelatticeparameter is varied.Thisisreflectedinthecompressionofthespinupanddownenergybandstodifferent concentrationpoints.ThevariationintheFeIImagnetizationarisesmainlyfromchangesinthedxy, dxz, dyz and dx2 y2 orbitals.