Synergy of van der Waals and self-interaction corrections in transition metal monoxides

Peng, Haowei; Perdew, John P.

doi:10.1103/physrevb.96.100101

Cited by 60 publications

(68 citation statements)

References 60 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…RS phase is known to be the most stable phase, while ZB phase is the least stable [1][2][3][4][5][6] . In contrast to the experiments, ab-initio theoretical modeling of these materials, with Density Functional Theory (DFT), has met with mixed success [7][8][9] . Recently developed DFT functionals, such as SCAN 10,11 have improved the predictions on the ground and excited states of CoO 8 .…”

Section: Introductionmentioning

confidence: 99%

“…In contrast to the experiments, ab-initio theoretical modeling of these materials, with Density Functional Theory (DFT), has met with mixed success [7][8][9] . Recently developed DFT functionals, such as SCAN 10,11 have improved the predictions on the ground and excited states of CoO 8 . Yet, to our knowledge, no DFT functional yields the qualitatively correct ordering between all CoO polymorphs.…”

Section: Introductionmentioning

confidence: 99%

“…This polymorphism problem has also been observed in transition metal oxides such as MnO 12 and less dramatically in MgO and ZnO 13 . Accurate modeling of these polymorphs is of interest to a greater scientific and technical community, due to their implications in the stability of related complex materials 8,11 .…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Relative energies and electronic structures of CoO polymorphs through ab initio diffusion quantum Monte Carlo

2018

View full text Add to dashboard Cite

We present a many-body diffusion quantum Monte Carlo (DMC) study on the ground and excited state properties of crystalline CoO polymorphs. To our knowledge, DMC is the only electronic structure method available to provide correct energetic ordering within experimental error bars between the three CoO polymorphs: Rocksalt, Wurtzite, and Zincblende. We compare these results to density functional theory (DFT) using state-of-the-art functionals such as SCAN. For the structural properties, such as the lattice parameters and bulk moduli, our results are comparable to HSE and SCAN. Using DMC, we calculated the indirect and direct optical gaps as 3.8(2) and 5.2(2) eV. Our indirect optical gap compares well with the conductivity measurements of 3.6(5) eV and GW calculations with 3.4 eV. Similarly, we obtained the DMC indirect and direct quasiparticle gaps as 3.9(2) and 5.5(2) eV. DMC direct quasiparticle gaps compare well with the direct band gap of 5.53 eV obtained from ellipsometry studies.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Relative energies and electronic structures of CoO polymorphs through ab initio diffusion quantum Monte Carlo

2018

View full text Add to dashboard Cite

show abstract

“…Examples include the overstructured radial distribution functions in liquid water, 20 inaccurate structural and mechanical properties in PPTA, 21 and inaccurate prediction of ground state properties of MnO and CoO. 23 This work explores the accuracy and precision of the SCAN+rVV10 and the revSCAN+rVV10 approximations for thiophene adsorption on the surface of coinage metals. For comparison we also include several GGA-based semilocal exchange-correlation functionals with rVVV10 correction into this assessment.…”

Section: Introductionmentioning

confidence: 99%

Molecule-surface interaction from van der Waals-corrected semilocal density functionals: The example of thiophene on transition-metal surfaces

Adhikari

Tang

Neupane

et al. 2020

Phys. Rev. Materials

View full text Add to dashboard Cite

Semi-local density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ remarkably in the extent to which they capture intermediate-range vdW effects responsible for equilibrium bonds between neighboring small closed-shell subsystems. The local density approximation (LDA) often overestimates this effect, while the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) underestimates it. The strongly-constrained and appropriately normed (SCAN) meta-GGA often estimates it well. All of these semi-local functionals require an additive non-local 1 arXiv:1906.01091v2 [cond-mat.mtrl-sci] 5 Jun 2019 correction such as the revised Vydrov-Van Voorhis 2010 (rVV10) to capture the longrange part. This work reports adsorption energies and the corresponding geometry of the aromatic thiophene (C 4 H 4 S) bound to transition metal surfaces. The adsorption process requires a genuine interplay of covalent and weak binding and requires a simultaneously accurate description of surface and adsorption energies with the correct prediction of the adsorption site. All these quantities must come from well balanced short and long-range correlation effects for a universally applicable method for weak interactions with chemical accuracy.

show abstract

“…The additional degree of freedom provided by τ (r) is used to satisfy additional constraints on E xc , such as a self-interaction-corrected correlation functional, recovery of the fourthorder gradient expansion for exchange in the limit of slowly varying densities, and a finite exchange potential at the nucleus [197]. In several recent tests [198,199,200,201] Meta-GGA functional such as SCAN [116] have given favorable results when compared to the best GGA potential (PBE) for many existing problem of condensed matter physics such as surface calculation of metals [199], correct estimation of band gaps in strongly correlated oxides [201], surface properties of 2D der Waals systems [200] etc. There is exactly one PS partial wave for each AE partial wave and the sets of expansion coefficients c i are chosen to be identical for |Ψ and |Ψ .…”

Section: Appendixmentioning

confidence: 99%

Interplay of electron correlations and lattice distortions in transition metal coordination compounds

Hafiz¹

View full text Add to dashboard Cite

Synergy of van der Waals and self-interaction corrections in transition metal monoxides

Cited by 60 publications

References 60 publications

Relative energies and electronic structures of CoO polymorphs through ab initio diffusion quantum Monte Carlo

Relative energies and electronic structures of CoO polymorphs through ab initio diffusion quantum Monte Carlo

Molecule-surface interaction from van der Waals-corrected semilocal density functionals: The example of thiophene on transition-metal surfaces

Interplay of electron correlations and lattice distortions in transition metal coordination compounds

Contact Info

Product

Resources

About