Density functional study of CaN monolayer on Si(001)

被引：0
|
作者：
Asr, Maryam Saati [1 ]
Zahedifar, Maedeh [1 ]
Hashemifar, S. Jayad [1 ]
Akbarzadeh, Hadi [1 ]
机构：
[1] Isfahan Univ Technol, Dept Phys, Esfahan 8415683111, Iran
来源：
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2016年 / 397卷
关键词：
p orbital magnetization; CaN; half-metal; NEB; monolayer; HALF-METALLIC FERROMAGNETISM; ROCK-SALT; MAGNETIC-PROPERTIES; 1ST-PRINCIPLES; SR; BA;
D O I：
10.1016/j.jmmm.2015.08.069
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
In this work, the first-principles computations are performed to study the structural and magnetic properties of CaN/Si(001) interface. Bulk CaN in the zinc-blonde (ZB) structure is argued to be an ionic magnetic compound with a total spin moment of 1 mu(B) per formula unit, originated from the p electrons of N ions. Various interface configurations of a ZB CaN monolayer on Si (001) surface are investigated and the lowest energy and the highest spin polarized interfaces are extracted. Then the minimum energy path between the lowest energy and the highest spin polarized interfaces are calculated by using the nudged elastic band method and it is argued that both these systems are unstable toward a nonmagnetic interface with a rock-salt arrangement of Ca and N atoms. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码：260 / 265
页数：6
相关论文
共 50 条
  • [11] A first principles study of sub-monolayer Ge on Si(001)
    Oviedo, J
    Bowler, DR
    Gillan, MJ
    SURFACE SCIENCE, 2002, 515 (2-3) : 483 - 490
  • [12] Density functional theory modeling of (001)Si-Oxynitride interfaces
    Stefanou, Athanasios
    JOURNAL OF ELECTRONIC MATERIALS, 2008, 37 (02) : 172 - 175
  • [13] Ab initio density functional theory study on the atomic and electronic structure of GaP/Si(001) heterointerfaces
    Romanyuk, O.
    Supplie, O.
    Susi, T.
    May, M. M.
    Hannappel, T.
    PHYSICAL REVIEW B, 2016, 94 (15)
  • [14] Ab initio study of the one-monolayer Sb/Si(001) interface
    Çakmak, M
    Shaltaf, R
    Srivastava, GP
    Ellialtioglu, S
    SURFACE SCIENCE, 2003, 532 : 661 - 665
  • [15] Indium Nanowire Growth on Si (001) Surface Using Density Functional Theory
    Kim, Dae-Hyun
    Kim, Dae-Hee
    Seo, Hwa-Il
    Kim, Yeong-Cheol
    KOREAN JOURNAL OF MATERIALS RESEARCH, 2009, 19 (03): : 137 - 141
  • [16] Density functional investigation of the geometric and electronic structure of ethylene adsorbed on Si(001)
    Birkenheuer, U
    Gutdeutsch, U
    Rösch, N
    Fink, A
    Gokhale, S
    Menzel, D
    Trischberger, P
    Widdra, W
    JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (23): : 9868 - 9876
  • [17] Structural Study of Tetragonal-Ni1-xPdxSi/Si (001) Using Density Functional Theory (DFT)
    Kim, Dae-Hee
    Seo, Hwa-Il
    Kim, Yeong-Cheol
    KOREAN JOURNAL OF MATERIALS RESEARCH, 2008, 18 (09): : 482 - 485
  • [18] Density Functional Theory Study on Stability of Fe, Cu, and Ni Atoms Near (001) Surface of Si Wafer
    Nonoda, Noriyuki
    Sueoka, Koji
    ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, 2019, 8 (10) : P573 - P579
  • [19] Structural, magnetic, and electronic properties of the NiO monolayer epitaxially grown on the (001) Ag surface: An ab initio density functional study
    Casassa, S
    Ferrari, AM
    Busso, M
    Pisani, C
    JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (50): : 12978 - 12985
  • [20] Can Si(113) wafers be an alternative to Si(001)?
    Müssig, HJ
    Dabrowski, J
    Ehwald, KE
    Gaworzewski, P
    Huber, A
    Lambert, U
    MICROELECTRONIC ENGINEERING, 2001, 56 (1-2) : 195 - 203
12345