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Ti3SnC2电子结构的第一性原理研究
  • ISSN号：1005-023X
  • 期刊名称：《材料导报》
  • 时间：0
  • 分类：O614.41[理学—无机化学;理学—化学] O411.3[理学—理论物理;理学—物理]
  • 作者机构：[1]重庆理工大学数理学院,重庆400050, [2]四川大学原子与分子物理研究所,成都610065, [3]四川师范大学物理与电子工程学院,成都610066, [4]中国工程物理研究院激光聚变研究中心,绵阳621900
  • 相关基金：国家自然科学基金（10676025）
作者： 中国工程物理研究院激光聚变研究中心，绵阳621900, 刘强[1,2], 程新路[1], 李德华[3], 王锋[4]
关键词： 第一性原理, 电子结构, Ti3SnC2, first-principles, electronic structure, Ti3SnC2
中文摘要：

采用密度泛函数理论框架下的第一性原理研究了Ti3SnC2的电子结构,利用GGA-PW91基组对Ti3SnC2晶体结构进行了优化,并计算了Ti3SnC2的能带结构、总态密度和各原子的分态密度.对能带和总态密度的计算结果表明,Ti3SnC2在费米能级处电子态密度较高,材料表现出较强的金属性,同时材料的导电性为各向异性.Ti3SnC2各原子的分态密度图的计算结果表明,其导电性主要由Ti2的3d电子决定,Ti1的3d态电子、Sn的5p态电子和C的2p态电子也有少量贡献.决定材料电学性质的主要是Ti的3d、Sn的5p和C的2p态电子的p-d电子轨道杂化,而p-d电子轨道杂化成键则使材料具有比较稳定的结构.

英文摘要：

The electronic structure and properties of layered ceramic Ti3 SnC4 are calculated by first-principles bases on the frame of density function theory（DFT）. Ti3 SnC4 crystal structure is optimized and Ti3 SnC2 band struc- ture, the total density of states, sub-atomic density of states are calculated using GGA-pw91. The calculated band structure shows that Ti3 SnC4 appears strong metallic and with high density of state at the Fermi level. An analysis shows that the electrical conductivity is dominated by a Tiz 3d state but it with less contribution from Til 3d, Sn 5p, and C 2p states. The major factors governing the electronic properities are p-d hybridization from Ti 3d, Sn 5p, and C 2p states, furthermore, p-d bonding stabilizes the structure.

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期刊信息
  • 《材料导报：纳米与新材料专辑》
  • 主管单位:重庆西南信息有限公司(原科技部西南信息中心)
  • 主办单位:重庆西南信息有限公司(原科技部西南信息中心)
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  • 地址：重庆市渝北区洪湖西路18号
  • 邮编：401121
  • 邮箱：matreved@163.com
  • 电话：023-67398525
  • 国际标准刊号：ISSN：1005-023X
  • 国内统一刊号：ISSN：50-1078/TB
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  • 被引量:3397