Crystal Structure, Electronic Structure and Magnetism of Transition Metal NitridesPhysica Status Solidi C (2005)
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.
Publication DateFebruary 1, 2005
Citation InformationM. 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/