BaTi2As2O电子结构的第-性原理研究
First Principles Study of Electronic Structure of BaTi2As2O
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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.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.