Ground-state structure determination and mechanical properties of palladium seminitride

doi:10.1088/1674-1056/22/11/116104

Abstract Combining first-principles calculations with the particle swarm optimization (PSO) algorithm, we have explored the ground-state structure of Pd₂N, whose structure is in debate although it is the first synthesized binary platinum group nitride. The ground-state structure is predicted to be tetragonal with space group P4m2, which is energetically more favorable than the previously proposed orthorhombic Co₂N-type structure. The stability is confirmed by the subsequent calculations on the phonon dispersion curves and elastic constants. Furthermore, the calculated mechanical properties indicate that Pd₂N has low incompressibility and is a common hard material.

Keywords: Pd₂N particle swarm optimization algorithm ground-state structure first-principles calculations

Received: 17 March 2013
Revised: 13 May 2013
Accepted manuscript online:

PACS:	61.66.Fn	(Inorganic compounds)
	61.50.Ah	(Theory of crystal structure, crystal symmetry; calculations and modeling)
	62.20.de	(Elastic moduli)

Fund: Project supported by the Science Foundation of Baoji University of Arts and Sciences, China (Grants Nos. ZK11061, ZK11135, and ZK12048), the Natural Science Foundation of the Education Committee of Shaanxi Province, China (Grant Nos. 2013JK0637 and 2013JK0638), and the Natural Science Basic Research Plan in Shaanxi Province, China (Grant No. 2013JQ1007).

Corresponding Authors: Zhang Gang-Tai
E-mail: gtzhang79@163.com

Cite this article:

Zhang Gang-Tai (张刚台), Bai Ting-Ting (白婷婷), Zhao Ya-Ru (赵亚儒), Lu Cheng (卢成) Ground-state structure determination and mechanical properties of palladium seminitride 2013 Chin. Phys. B 22 116104

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Ground-state structure determination and mechanical properties of palladium seminitride

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