Electronic and mechanical properties of 5d transition metal mononitrides via first principles
- State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)
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 AuN, 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, HfN and TaN, the formation enthalpy is negative for all the considered structures, while from WN to AuN, except wurtzite structure in ReN, the formation 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 GPa is from TaN in WC structure. Trends are discussed. - Graphical abstract: Formation enthalpy per formula unit {delta}H (eV) for all the considered structures of 5d transition metal mononitrides MN (M=La-Au). It was shown that the formation enthalpy increases from LaN to AuN. The nitrides with negative values indicate that they can be synthesized experimentally at ambient conditions.
- OSTI ID:
- 21212070
- Journal Information:
- Journal of Solid State Chemistry, Vol. 181, Issue 10; Other Information: DOI: 10.1016/j.jssc.2008.07.022; PII: S0022-4596(08)00396-4; Copyright (c) 2008 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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