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First Principles Study on FeAs Single Layers
  • ISSN号：1674-0068
  • 期刊名称：Chinese Journal of Chemical Physics
  • 时间：0
  • 页码：139-142
  • 语言：英文
  • 分类：O614.811[理学—无机化学;理学—化学] O511[理学—低温物理;理学—物理]
  • 作者机构：[1]Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China
  • 相关基金：Ⅴ. ACKNOWLEDGMENTS This work was partially supported by the National Natural Science Foundation of China （No.50721091, No.20533030, No.50731160010, No.20873129, and No.20803071）, the National Key Basic Research Program （No.2006CB922004）, the USTC-HP HPC Project, and by the SCCAS and Shanghai Supercomputer Center.
  • 相关项目：石墨烯氧化物的物理化学性质及氧化还原机理的理论研究
作者： Yang, Jinlong|Li, Zhenyu|Dai, Jun|
关键词： 超导, FeAs单层, 磁性, 密度泛函理论, Superconductivity, FeAs layer, Magnetism, Density functional theory
中文摘要：

FeAs − 单身者层为 LaFeAsO 和 BaFe 2 作为 2 ，基于第一原则的计算使用概括了坡度近似(GGA ) 和 GGA+U。计算单个层的几何、电子的结构与体积材料的不一致。体积铁磁性的地面状态没能在 FeAs − 单身者层被获得的在同一直线上的反。在在做的电子或洞之上的 zdirection 的距离也在有体积材料的对比的 Fe 的单调的行为。结果显示那，在 LaFeAsO 和 BaFe 2 作为在 FeAs 之间的 2, 相互作用，在做的简单充电以外的层和其它层重要，并且单个 FeAs 层不能表示为 Fe 的一个好模型基于超导的材料。

英文摘要：

FeAs^- single layer is tested as a simple model for LaFeAsO and BaFe2As2 based on firstprinciples calculations using generalized gradient approximation （GGA） and GGA＋U. The calculated single-layer geometric and electronic structures are inconsistent with that of bulk materials. The bulk collinear antiferromagnetic ground state failed to be obtained in the FeAs^- single layer. The monotonous behavior of the Fe-As distance in z direction upon electron or hole doping is also in contrast with bulk materials. The results indicate that, in LaFeAsO and BaFe2As2, interactions between FeAs layer and other layers beyond simple charge doping are important, and a single FeAs layer may not represent a good model for Fe based superconducting materials.

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期刊信息
  • 《化学物理学报》
  • 中国科技核心期刊
  • 主管单位:中国科协
  • 主办单位:中国物理学会
  • 主编：杨学明
  • 地址：合肥中国科学技术大学
  • 邮编：230026
  • 邮箱：cjcp@ustc.edu.cn
  • 电话：0551-3601122
  • 国际标准刊号：ISSN：1674-0068
  • 国内统一刊号：ISSN：34-1295/O6
  • 邮发代号:26-62
  • 获奖情况:
  • 1998年获安徽省优秀科技期刊一等奖
  • 国内外数据库收录:
  • 俄罗斯文摘杂志,美国化学文摘（网络版）,荷兰文摘与引文数据库,美国科学引文索引（扩展库）,英国科学文摘数据库,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊（2004版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:4282