The bonding, charge distribution, spin ordering, optical, and elastic properties of four MAXphases Cr(2)AX (A=Al or Ge, X=C or N): From density functional theory study
文献类型：期刊论文
| 作者 | Neng Li; Yuxiang Mo; Wai-Yim Ching |
| 刊名 | JOURNAL OF APPLIED PHYSICS
 |
| 出版日期 | 2013 |
| 英文摘要 | In this work, we assess a full spectrum of properties (chemical bonding, charge distribution, spin ordering, optical, and elastic properties) of Cr(2)AC (A = Al, Ge) and their hypothetical nitride counterparts Cr(2)AN (A = Al, Ge) based on density functional theory calculations. The calculated total energy values indicate that a variety of spin ordering of these four compounds depending on interlayer-interactions between M-A and M-X within the sublattice, which is supported bybonding analysis. MAX phase materials are discovered to possess exotic magnetic properties which indicates that these materials could serve as promising candidates for novel layered magnetic materials for various electronic and spintronic applications. Further analysis of optical properties for two polarization vectors of Cr(2)AX shows that the reflectivity is high in the visible-ultraviolet region up to similar to 15 eV suggesting Cr(2)AX as a promising candidate for use as a coating material. The elastic coefficients (C-ij) and bulk mechanical properties [bulk modulus (K), shear modulus (G), Young's modulus (E), Poisson's ratio (eta), and Pugh ratio (G/K)] of these four Cr(2)AX compounds are also calculated and analyzed, which pave the way to predict or design new MAX phasesthat are less brittle or tougher by having a lower G/K value or higher eta. |
| 收录类别 | SCI |
| 原文出处 | http://scitation.aip.org/content/aip/journal/jap/114/18/10.1063/1.4829485 |
| 语种 | 英语 |
| 源URL | [http://ir.siat.ac.cn:8080/handle/172644/4375]  |
| 专题 | 深圳先进技术研究院_集成所 |
| 作者单位 | JOURNAL OF APPLIED PHYSICS |
| 推荐引用方式 GB/T 7714 | Neng Li,Yuxiang Mo,Wai-Yim Ching. The bonding, charge distribution, spin ordering, optical, and elastic properties of four MAXphases Cr(2)AX (A=Al or Ge, X=C or N): From density functional theory study[J]. JOURNAL OF APPLIED PHYSICS,2013. |
| APA | Neng Li,Yuxiang Mo,&Wai-Yim Ching.(2013).The bonding, charge distribution, spin ordering, optical, and elastic properties of four MAXphases Cr(2)AX (A=Al or Ge, X=C or N): From density functional theory study.JOURNAL OF APPLIED PHYSICS. |
| MLA | Neng Li,et al."The bonding, charge distribution, spin ordering, optical, and elastic properties of four MAXphases Cr(2)AX (A=Al or Ge, X=C or N): From density functional theory study".JOURNAL OF APPLIED PHYSICS (2013). |
入库方式： OAI收割
来源：深圳先进技术研究院
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