摘要
利用基于密度泛函理论的平面波赝势方法,研究BaTi2As2O的能带结构、费米面和态密度.发现:BaTi2As2O是一种非磁性金属,费米能级处的态密度主要来自Ti原子的3d电子,Ti 3d轨道和As 4p轨道有较强的杂化.没有发现其磁性基态,说明Ti原子上没有局域磁矩,与Pickett对Na2Ti2Sb2O的研究结论相吻合.
With plane wave vectors and pseudopotential method within the frame of density functional theory, we study band structure, Fermi surfaces and density of state of BaTi_2As_2O. It is found that BaTi_2As_2O 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 orhitals. A magnetic ground state of BaTi_2As_2O is not found, which is consistent with a study on Na2Ti2Sh2O by Pickett.
出处
《计算物理》
EI
CSCD
北大核心
2012年第5期786-790,共5页
Chinese Journal of Computational Physics
关键词
第一性原理
电子结构
磁序
BaTi2As2O
first principle calculation
electronic structure
magnetic ordering
BaTi_2As_2O
