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Article
Crystal Structure, Electronic Structure and Magnetism of Transition Metal Nitrides
Physica Status Solidi C (2005)
  • M. S. Miao
  • P. Lukashev, University of Northern Iowa
  • Aditi Herwadker
  • Walter R.L. Lambrecht, Case Western Reserve University
Abstract
A systematic computational study of the relative stability of the zinblende (ZB) versus rocksalt (NaCl or RS) structure of the transition metal nitrides (TMN) is presented. The early TMN prefer NaCl, the later ones ZB with the crossing occuring at MnN. The minimum energy lattice constant of the ZB phase is always significantly larger than that of RS. The TMN are shown to have a stronger tendency to be magnetic in the RS than in the ZB phase. 
Disciplines
Publication Date
February 1, 2005
DOI
10.1002/pssc.200461318
Citation Information
M. S. Miao, P. Lukashev, Aditi Herwadker and Walter R.L. Lambrecht. "Crystal Structure, Electronic Structure and Magnetism of Transition Metal Nitrides" Physica Status Solidi C Vol. 2 Iss. 7 (2005) p. 2516 - 2519
Available at: http://works.bepress.com/pavel-lukashev/19/