《《eScholarship UC item 1710n28r》.pdf

Lawrence Berkeley National Laboratory Lawrence Berkeley National Laboratory Title: A New Family of Transition Metal Nitrides Author: Yu, Rong Zhang, Xiao-Feng Publication Date: 10-01-2005 Publication Info: Lawrence Berkeley National Laboratory Permalink: /uc/item/1710n28r eScholarship provides open access, scholarly publishing services to the University of California and delivers a dynamic research platform to scholars worldwide. 1 A New Family of Transition Metal Nitrides R. Yu and X.-F. Zhang Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA94720, USA. Transition metal nitrides are of great interest in both fundamental science and 1-7 technical applications . Most of early transition metal nitrides are well known hard materials or superconductors. In contrast, not much success has been achieved in exploration of the late transition metal nitrides, especially for the 8-10 platinum group and noble metals . Very recently, a significant progress in this direction has been made: Platinum nitride, the first binary metal nitride in the 11 platinum group was synthesized under high pressures and temperatures . Here we report the theoretical investigations of a new family of transition metal nitrides. Using ab initio calculations of the mechanical stability, we show that the platinum nitride is stable with a fluorite type structure, but not with the