Understanding the stability of Fe incorporation within Mn3N2(001) surfaces: An ab-initio study

被引：3

作者：

Guerrero-Sanchez, J. ^{[1
,2
,3
]}

Mandru, Andrada-Oana ^{[1
]}

Takeuchi, Noboru ^{[1
,3
]}

Cocoletzi, Gregorio H. ^{[2
]}

Smith, Arthur R. ^{[1
]}

机构：

[1] Ohio Univ, Nanoscale & Quantum Phenomena Inst, Dept Phys & Astron, Athens, OH 45701 USA

[2] Benemerita Univ Autonoma Puebla, Inst Fis Ing Luis Rivera Terrazas, Apartado Postal J-48, Puebla 72570, Mexico

[3] Univ Nacl Autonoma Mexico, Ctr Nanociencias & Nanotecnol, Apartado Postal 14, Ensenada 22800, Baja California, Mexico

来源：

APPLIED SURFACE SCIENCE | 2016年 / 363卷

基金：

美国国家科学基金会;

关键词：

Manganese nitride surfaces; Antiferromagnetic; Fe-Mn exchange; Magnetic alignment; 1ST-PRINCIPLES; ANISOTROPY; PHASE;

D O I：

10.1016/j.apsusc.2015.11.263

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present first principles spin-polarized calculations of the adsorption and incorporation of iron in the Mn3N2(001) surfaces. By means of a surface formation energy criterion, it is demonstrated that Fe incorporation is energetically stable for all studied surfaces. An Fe bilayer formation is achieved after Fe atoms displace Mn atoms in the sub-surface N-vacancy layers. An analysis of the magnetic coupling shows an antiferromagnetic alignment along the [0 0 1] direction as in the clean, ideal surfaces. Also, the in-plane magnetic coupling between Fe-Fe and Fe-Mn shows a ferromagnetic tendency, similar to the clean, ideally terminated surfaces. These results clearly indicate that Fe behaves like Mn when adsorbed into the Mn3N2 surface. Density of states calculations of the stable structures show a slight deviation from the antiferromagnetic-like behavior, with the most important contribution around the Fermi level coming from the Fe-d and Mn-d orbitals. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：651 / 658

页数：8

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