First-principles study of the structural stability and electronic structures of TaN

• Published in: Physica Status Solidi (b) Vol. 245; no. 8; pp. 1580 - 1585
• Main Authors: Cao, C. L., Hou, Z. F., Yuan, G.
• Format: Journal Article
• Language: English
• Published: Berlin WILEY-VCH Verlag 01.08.2008; WILEY‐VCH Verlag; Wiley
• Subjects: 71.15.Mb; 71.15.Nc; 72.80.Ga; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Other inorganic compounds; Physics; Electronic structure; Structure stability; Ground states; Tantalum nitride; Pseudopotential methods; Density functional method; Plane waves; Generalized gradient approximation; Phase stability; Hybridization; Bulk modulus; Crystal structure
• ISSN: 0370-1972; 1521-3951
• DOI: 10.1002/pssb.200844065

Using the plane‐wave pseudopotential method within the generalized gradient approximation, we have studied the structural stability and electronic structures for several TaN phases. Our results show CoSn is the calculated ground‐state structure of TaN among the five crystallographic structures that have been studied. The order of energetic stability of phase structures of TaN from low to high is: CsCl < ZnS‐B3 < NaCl < WC < CoSn. The higher stability of TaN in the CoSn and WC structures is due to the formation of pseudogap around the Fermi level and the stronger hybridization between N‐2p states and Ta‐5d states. TaN in all structures studied has a metallic nature. The calculated bulk modulus indicates that TaN in the WC structure may be a less compressible material. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)