Relativistic calculations to assess the ability of the generalized gradient approximation to reproduce trends in cohesive properties of solids

Philipsen, P. H. T.; Baerends, Evert Jan

doi:10.1103/physrevb.61.1773

Cited by 73 publications

(40 citation statements)

References 46 publications

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“…A negative value suggests that the formation of a three-dimensional island of the silver metal is more favorable than the formation of a single overlayer on the oxide surface. This result of 2.85 eV is much better than the cohesive energy computations of Philipsen and Baerends [59], who found a GGA fully relativistic energy for Ag of 2.37 eV as compared to an experimental value of 2.95 eV.…”

Section: Electronic Structure Of A-al 2 O 3 With and Without Ag Deposmentioning

confidence: 51%

Structure and property correlation for Ag deposition on α-Al2O3—a first principle study

Chatterjee

Niwa

Mizukami

2005

Journal of Molecular Graphics and Modelling

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Section: Electronic Structure Of A-al 2 O 3 With and Without Ag Deposmentioning

confidence: 51%

Structure and property correlation for Ag deposition on α-Al2O3—a first principle study

Chatterjee

Niwa

Mizukami

2005

Journal of Molecular Graphics and Modelling

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“…For a discussion of errors in BAND/LCAO calculations, we refer the reader to Ref. 51. We estimated the effect of self-consistency using the TZ2P basis set and found a 0.002 Å effect on the lattice constant and a 0.5% effect on the bulk moduli.…”

Section: Methodsmentioning

confidence: 98%

Assessing the performance of recent density functionals for bulk solids

et al. 2009

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We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and nonmetals. The functionals tested are the modified Perdew-Burke-Ernzerhof generalized gradient approximation ͑PBEsol GGA͒, the second-order GGA ͑SOGGA͒, and the Armiento-Mattsson 2005 ͑AM05͒ GGA. For completeness, we also test more standard functionals: the local density approximation, the original PBE GGA, and the Tao-Perdew-Staroverov-Scuseria meta-GGA. We find that the recent density functionals for solids reach a high accuracy for bulk properties ͑lattice constant and bulk modulus͒. For the cohesive energy, PBE is better than PBEsol overall, as expected, but PBEsol is actually better for the alkali metals and alkali halides. For fair comparison of calculated and experimental results, we consider the zeropoint phonon and finite-temperature effects ignored by many workers. We show how GAUSSIAN basis sets and inaccurate experimental reference data may affect the rating of the quality of the functionals. The results show that PBEsol and AM05 perform somewhat differently from each other for alkali metal, alkaline-earth metal, and alkali halide crystals ͑where the maximum value of the reduced density gradient is about 2͒, but perform very similarly for most of the other solids ͑where it is often about 1͒. Our explanation for this is consistent with the importance of exchange-correlation nonlocality in regions of core-valence overlap.

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“…[42][43][44][45][46][47][48] Although some deviations from experimental values can be noticed, such as the tendency to underbinding for Ag and Au, they are almost exclusively due to the use of the GGA. The GGA is on average better than the local-density approximation ͑LDA͒ to account for experimental data, and it is significantly better for Ti, TiC, and TiN.…”

Section: Methodsmentioning

confidence: 99%

Wetting of TiC and TiN by metals

2004

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A number of important issues raised by brazing technologies and recent wetting experiments with liquid metals on TiC and TiN are analyzed at the microscopic level, using first-principles density-functional computational experiments. The large variations of the wetting angles for Cu and Ag on TiC and TiN from experiment to experiment are connected of the relative contributions of different local atomic coordinations at the interface. The key factors in the structure dependence of Ag/Ti͑C,N͒ interface energetics are identified, such as the varying number of the metal-C͑N͒ bonds and the strength of metal-Ti bonding. Interface adhesion is shown to be improved by C͑N͒ vacancies, in agreement with observed better wettability of hypostoichiometric carbides. Based on Al/Ti͑C,N͒͑001͒ and Ti/Ti͑C,N͒͑001͒ simulations, the effects of Ti and Al interface segregation in the metal melt are estimated. The metal-C͑N͒ bonding across the Cu,Ag,Au/Ti͑C,N͒͑001͒ interfaces is similar to the metal-enhanced covalent bonding previously reported for Co/Ti͑C,N͒͑001͒ and Co/WC͑001͒. The systematics of the calculated work of separation correlates well with the noticeable variations of the charge-density values at the interface metal-C͑N͒ bonds.

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Relativistic calculations to assess the ability of the generalized gradient approximation to reproduce trends in cohesive properties of solids

Cited by 73 publications

References 46 publications

Structure and property correlation for Ag deposition on α-Al2O3—a first principle study

Structure and property correlation for Ag deposition on α-Al2O3—a first principle study

Assessing the performance of recent density functionals for bulk solids

Wetting of TiC and TiN by metals

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