| BaTi2As2O电子结构的第一性原理研究 |
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| 引用本文： | 轩书科.BaTi2As2O电子结构的第一性原理研究[J].计算物理,2012,29(5):786-790. |
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| 作者姓名： | 轩书科 |
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| 作者单位： | 山东工艺美术学院公共课教学部,山东济南,250014 |
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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.
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| 关 键 词： | 第一性原理 电子结构 磁序 BaTi2As2O |
First Principles Study of Electronic Structure of BaTi2As2O |
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| 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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| Authors: | XUAN Shuke |
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| Institution: | XUAN Shuke(Department of Common Courses,Shandong University of Art and Design,Jinan 250014,China) |
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| Abstract: | 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 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. |
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| Keywords: | first principle calculation electronic structure magnetic ordering BaTi2As2O |
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