Simplified generalized-gradient approximation and anharmonicity: Benchmark calculations on molecules

Patton, David C.; Porezag, D.; Pederson, Mark R.

doi:10.1103/physrevb.55.7454

Cited by 147 publications

(106 citation statements)

References 30 publications

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“…For example, Patton and co-workers report a vibrational frequency of 4188 cm −1 and bond length of 0.765Å. 21 The H 2 zero point energy obtained from the LDA frequency is 25.2 kJ/mol. This is a substantial number, which underscores the fact 22-24 that zero point effects need to be considered in the thermodynamics of hydride formation.…”

Section: Energetics and Zero Point Effectsmentioning

confidence: 99%

Stability and electronic structure of the complexK2PtCl6-structure hydridesDM
Halilov
¹
,
Singh
²
,
Gupta
³

et al. 2004
Phys. Rev. B
37
6
18
0
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The stability and bonding of the ternary complex K2PtCl6 structure hydrides is discussed using first principles density functional calculations. The cohesion is dominated by ionic contributions, but ligand field effects are important, and are responsible for the 18-electron rule. Similarities to oxides are discussed in terms of the electronic structure. However, phonon calculations for Sr2RuH6 also show differences, particularly in the polarizability of the RuH6 octahedra. Nevertheless, the yet to be made compounds Pb2RuH6 and Be2FeH6 are possible ferroelectrics. The electronic structure and magnetic properties of the decomposition product, FeBe2 are reported. Implications of the results for H storage are discussed.

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Section: Energetics and Zero Point Effectsmentioning

confidence: 99%

Stability and electronic structure of the complexK2PtCl6-structure hydridesDM
Halilov
¹
,
Singh
²
,
Gupta
³

et al. 2004
Phys. Rev. B
37
6
18
0
View full text Add to dashboard Cite

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“…Our LDA and GGA results are essentially a reproduction of previous studies. [41][42][43] The LDA consistently overestimates the stability of the molecules and the GGA typically cures this tendency of overestimation to a large extent. The HF approximation on the other hand substantially underestimates the binding energy.…”

Section: A Structural Propertiesmentioning

confidence: 99%

Density-functional study of small molecules within the Krieger-Li-Iafrate approximation

1999

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We report density-functional studies of several small molecules (H 2 , N 2 , CO, H 2 O, and CH 4 ) within the Krieger-Li-Iafrate (KLI) approximation to the exact Kohn-Sham local exchange potential, using a threedimensional real-space finite-difference pseudopotential method. It is found that exchange-only KLI leads to markedly improved eigenvalue spectra compared to those obtained within the standard local-density approximation (LDA), the generalized gradient approximation (GGA), and the Hartree-Fock (HF) method. For structural properties, exchange-only KLI results are close to the corresponding HF values. We find that the addition of LDA or GGA correlation energy functionals to the KLI exact exchange energy functional does not lead to systematic improvements.

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“…A similar trend has 21,22 and for a variety of materials including diatomic molecules. 23 Hereafter, we adopt the GGA-PBE to keep consistency throughout this work.…”

Section: A Structural Parameters Of the Zno Crystalmentioning

confidence: 99%

Energetics of Mg and B adsorption on polar zinc oxide surfaces from first principles

2008

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We have performed first-principles density-functional projector augmented-wave calculations to investigate the energetics of Mg and B adsorption on polar zinc oxide ͑ZnO͒ surfaces, thereby to understand the origin of the peculiar affinities between an epitaxial MgB 2 film and the ZnO substrate. We found that the ͑0001͒ Zn surface is relatively inert, while the ͑0001͒ O surface is very reactive in the adsorption of atomic species, where a triplaner BO 3 ͑a hump of MgO 3 ͒ binding unit is formed as a consequence of the B ͑Mg͒ atom adsorption on the surface. These binding units would be formed at an early stage in the epitaxial growth of MgB 2 film on the ZnO substrate, and subsequently lead to the formation of the reaction products that were recently found in the interface between the MgB 2 film and the ZnO substrate.

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Simplified generalized-gradient approximation and anharmonicity: Benchmark calculations on molecules

Cited by 147 publications

References 30 publications

Stability and electronic structure of the complexK2PtCl6-structure hydridesDM
Halilov
¹
,
Singh
²
,
Gupta
³

et al. 2004
Phys. Rev. B
37
6
18
0
View full text Add to dashboard Cite

Stability and electronic structure of the complexK2PtCl6-structure hydridesDM
Halilov
¹
,
Singh
²
,
Gupta
³

et al. 2004
Phys. Rev. B
37
6
18
0
View full text Add to dashboard Cite

Density-functional study of small molecules within the Krieger-Li-Iafrate approximation

Energetics of Mg and B adsorption on polar zinc oxide surfaces from first principles

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Simplified generalized-gradient approximation and anharmonicity: Benchmark calculations on molecules

Cited by 147 publications

References 30 publications

Stability and electronic structure of the complexK2PtCl6-structure hydridesDMHalilov1, Singh2, Gupta3 et al. 2004Phys. Rev. B376180View full textAdd to dashboardCite

Stability and electronic structure of the complexK2PtCl6-structure hydridesDMHalilov1, Singh2, Gupta3 et al. 2004Phys. Rev. B376180View full textAdd to dashboardCite

Density-functional study of small molecules within the Krieger-Li-Iafrate approximation

Energetics of Mg and B adsorption on polar zinc oxide surfaces from first principles

Contact Info

Product

Resources

About

Stability and electronic structure of the complexK2PtCl6-structure hydridesDM
Halilov
¹
,
Singh
²
,
Gupta
³

et al. 2004
Phys. Rev. B
37
6
18
0
View full text Add to dashboard Cite

Stability and electronic structure of the complexK2PtCl6-structure hydridesDM
Halilov
¹
,
Singh
²
,
Gupta
³

et al. 2004
Phys. Rev. B
37
6
18
0
View full text Add to dashboard Cite