期刊
JOURNAL OF SOLID STATE CHEMISTRY
卷 181, 期 10, 页码 2814-2827出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jssc.2008.07.022
关键词
5d transition metal mononitrides; Crystal structure; Formation enthalpy; Elastic constants; Electronic properties
资金
- National Natural Science Foundation of China [20773117, 20571073, 20331030]
The electronic and mechanical properties of 5d transition metal mononitrides from LaN to AuN are systematically investigated by use of the density-functional theory. For each nitride, Six Structures are considered, i.e., rocksalt, zinc blende, CsCl, wurtzite, NiAs and WC structures. Among the considered structures, rocksalt structure is the most stable for LaN, HfN and ALIN, WC structure for TaN, NiAs structure for WN, wurtzite structure for ReN, OsN, IrN and PtN. The most stable Structure for each nitride is mechanically stable. The formation enthalpy increases from LaN to AuN. For LaN, FIN and TaN, the formation enthalpy is negative for all the considered structures, while from WN to AuN, except wurtzite structure in ReN, the forniation enthalpy is positive. The calculated density of states shows that they are all metallic. ReN in NiAs Structure has the largest bulk modulus, 418 GPa. The largest shear modulus 261 Gila is from TaN in WC Structure. Trends are discussed. (C) 2008 Elsevier Inc. All rights reserved.
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