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• W1982317140 endingPage "11684" @default.
• W1982317140 startingPage "11673" @default.
• W1982317140 abstract "We present a study of the cohesive energy (${mathit{E}}_{mathrm{coh}}$) and the enthalpy of formation (${mathrm{ensuremath{Delta}}}^{0}$H) of the NaCl-structure carbides and nitrides of the 5d transition metals, using ab initio linear-muffin-tin-orbitals total-energy calculations and an extensive analysis of thermochemical and phase-diagram data. The same approach has previously been applied to 3d- and 4d-transition-metal carbides and nitrides [Phys. Rev. B 43, 14 400 (1991); 45, 11 557 (1992)]. The results from our total-energy calculations and analyses of thermodynamic information are used in a detailed comparsion of theoretical (${mathit{E}}_{mathrm{coh}}^{mathrm{th}}$) and thermodynamic (${mathit{E}}_{mathrm{coh}}^{mathit{e}}$) cohesive energies. The difference ensuremath{delta}(${mathit{E}}_{mathrm{coh}}$)=${mathit{E}}_{mathrm{coh}}^{mathrm{th}}$-${mathit{E}}_{mathrm{coh}}^{mathit{e}}$ is positive for all compounds considered here and it decreases on going from the 3d- to the 5d-transition-metal series. The origin of errors in ab initio calculated atomic total energies is discussed. We show that by correcting atomic energies using spectroscopic data, we get a ensuremath{delta}(${mathit{E}}_{mathrm{coh}}$) that is remarkably constant over a large part of the 3d- and 4d-transition-metal series. ensuremath{delta}(${mathit{E}}_{mathrm{coh}}$) is less regular in the 5d series, which reflects errors introduced by treating f electrons as valence states in the beginning of this series.Further insight into the effect of the systematic errors is obtained by studying ensuremath{Delta}${mathit{E}}_{mathrm{coh}}$=${mathit{E}}_{mathrm{coh}}$(MC)-${mathit{E}}_{mathrm{coh}}$(MN), i.e., the difference between the cohesive energy of a carbide and a nitride of the same transition metal. Theoretical and thermodynamic ensuremath{Delta}${mathit{E}}_{mathrm{coh}}$ show very similar behavior along all three transition-metal series. This allows for estimates of unknown cohesive energies and enthalpies of formation. Thus, we predict ${mathit{E}}_{mathrm{coh}}$ and ${mathrm{ensuremath{Delta}}}^{0}$H for LaC, ReN, OsN, IrN, and PtN. Apart from the presentation of new information on the 5d-series compounds, the paper summarizes results from our previous works and comparisons between all three transition-metal series are made." @default.
• W1982317140 created "2016-06-24" @default.
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• W1982317140 date "1993-10-15" @default.
• W1982317140 modified "2023-10-17" @default.
• W1982317140 title "Cohesive properties and electronic structure of 5<i>d</i>-transition-metal carbides and nitrides in the NaCl structure" @default.
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• W1982317140 doi "https://doi.org/10.1103/physrevb.48.11673" @default.
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