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First-principles of Electronic Structure and Optical Properties of MgCNi3


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First-principles of Electronic Structure and Optical Properties of MgCNi3
ZHANG Jia-hong1LIU Mei1GU Fang2TANG Chun-mei2
1.Department of Physics,Southeast University,Nanjing 210096,China;2.School of Sciences,NUST,Nanjing 210094,China
firs-t princ iples electronic energy band structures optica l constan ts parameters
Considering the genera lized g radient approx imation and loca l spin density approx imation, th is paper ca lculates geom etry structure, electronic structure and opt ical constants ofMgCN i3 by full potential linearized augmented p lane-w ave. The relat ion betw een electron ic structure and opt ics properties is presented. The calcu lated electron structure indicates that the difference of e lectron structure makesMgCN i3 and B aT iO3 demonstrate different optics properties, even though they all have perovsk ite structure. The ca lculated optical properties show thatMgCN i3 is iso tropy, opt ical abso rpt ions in the low-energy reg ion are contributed from both the intraband transitions from N i( 3d ) bands clustered betw een - 5. 0 eV and Ferm i leve l and the interband transitions from aforement ioned N i( 3d ) bands to conduction bands around 3. 0 eV, w hile optica l absorptions in h igh-energy reg ion can be attributed to the interband transit ions from the occup ied C( 2p ) and C( 2s) bands to the unoccup ied C ( 2s), C( 2p ) , N i( 3d ) and N i( 4s) bands.


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Last Update: 2007-04-30