Original Research Article
Year: 2015 | Month: April | Volume: 2 | Issue: 4 | Pages: 175-182
Spin Polarization of fcc Nin (100) and (111) Surfaces with GGA and GGA+U
Yousif Shoaib Mohammed1,2,3
1Department of Physics, College of Science & Art, Qassim University, Oklat Al- Skoor, P.O.Box: 111, Saudi Arabia.
2Department of Physics, College of Education, Dalanj University, Dalanj, Sudan
3Physics Department, Africa City for Technology, Khartoum, Sudan
ABSTRACT
Results are presented of a first-principle calculation of the Density Functional Theory (DFT) ferromagnetic (FM) face-centered cubic (fcc) of Nickel Nin (100) and (111) surfaces for n = 3, 5 and 7 layers. The relaxed and non-relaxed electronic structures of both surfaces are determined with generalized gradient approximation (GGA) and generalized gradient approximation + Hubbard (GGA+U). The observed trends can be explained as in earlier studies in terms of the hybridization between d states of Ni substrate, also some interesting specific behavior of the magnetization in the fcc Ni (100) and (111) surfaces with different layers has been observed.
Keywords: Surface; magnetic moments; relaxation; DOS; Ni.