Anisotropy of zigzag chains of palladium

Authors

P. K. Sahota, The LNM Institute of Information Technology Jaipur, Rajasthan, India
Ralph A. Skomski, University of Nebraska-LincolnFollow
Axel Enders, University of Nebraska–LincolnFollow
David J. Sellmyer, University of Nebraska-LincolnFollow
Arti Kashyap, University of Nebraska-LincolnFollow

Date of this Version

2011

Citation

JOURNAL OF APPLIED PHYSICS 109, 07E322 (2011); doi:10.1063/1.3559505

Comments

Copyright 2011 American Institute of Physics

Abstract

Ab initio calculations of the biaxial anisotropy of infinite Pd zigzag chains are presented. The simulations were performed with the Vienna Ab-Initio Simulation Package, using a tetragonal unit cell with a supercell approach where the atoms are repeated along the z-direction. The anisotropy is determined from the energies along the three principal directions [001], [100], and [010]. The second-order anisotropy constants K₁ and K'₁ were extracted by fitting the calculated energy values to the phenomenological energy. The easiest magnetization direction is along the wire axis, whereas the hardest direction is perpendicular to the plane of the wire. The calculated anisotropy constants K₁ and K'₁ are 5.5 MJ/m³ and -13.9 MJ/m³, respectively These anisotropies are large, but they are smaller than those of linear chains, because the zigzag shape leads to a quenched orbital moment.