First Principles Study of Electronic Structure of BaTi2As2O

CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2012, Vol. 29 ›› Issue (5): 786-790.

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First Principles Study of Electronic Structure of BaTi₂As₂O

XUAN Shuke

Department of Common Courses, Shandong University of Art and Design, Jinan 250014, China

Received:2011-11-28 Revised:2012-04-05 Online:2012-09-25 Published:2012-09-25

Abstract

Abstract: With plane wave vectors and pseudopotential method within the fbme of density functional theory.we study band structure,Fermi surfaces and density of state of BaTi₂As₂O.It is found that BaTi₂As₂O is a nonmagnetic metal and density of state at Fermi level is dominated by Ti 3d electrons.Ti 3d orbitals are hybridized with As 4p orbitals strongly rather than O 2p orbitals.A magnetic ground state of BaTi₂As₂O is not found,which is consistent with a study on Na₂Ti₂Sb₂O by Pickett.

Key words: first principle calculation, electronic structure, magnetic ordering, BaTi₂As₂O

CLC Number:

XUAN Shuke. First Principles Study of Electronic Structure of BaTi₂As₂O[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2012, 29(5): 786-790.

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First Principles Study of Electronic Structure of BaTi₂As₂O

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