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Title: First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks

Authors:
; ; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1286301
Grant/Contract Number:
SC0001088
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 8; Related Information: CHORUS Timestamp: 2016-08-08 18:09:08; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Yamada, Masahiko G., Soejima, Tomohiro, Tsuji, Naoto, Hirai, Daisuke, Dincă, Mircea, and Aoki, Hideo. First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.94.081102.
Yamada, Masahiko G., Soejima, Tomohiro, Tsuji, Naoto, Hirai, Daisuke, Dincă, Mircea, & Aoki, Hideo. First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks. United States. doi:10.1103/PhysRevB.94.081102.
Yamada, Masahiko G., Soejima, Tomohiro, Tsuji, Naoto, Hirai, Daisuke, Dincă, Mircea, and Aoki, Hideo. Mon . "First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks". United States. doi:10.1103/PhysRevB.94.081102.
@article{osti_1286301,
title = {First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks},
author = {Yamada, Masahiko G. and Soejima, Tomohiro and Tsuji, Naoto and Hirai, Daisuke and Dincă, Mircea and Aoki, Hideo},
abstractNote = {},
doi = {10.1103/PhysRevB.94.081102},
journal = {Physical Review B},
number = 8,
volume = 94,
place = {United States},
year = {Mon Aug 08 00:00:00 EDT 2016},
month = {Mon Aug 08 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1103/PhysRevB.94.081102

Citation Metrics:
Cited by: 7works
Citation information provided by
Web of Science

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  • By combining neutron inelastic scattering (NIS) and first-principles calculations, we have investigated the lattice dynamics of metal-organic framework-5 (MOF5). The structural stability of MOF5 was evaluated by calculating the three cubic elastic constants. We find that the shear modulus, c{sub 44}=1.16 GPA, is unusually small, while two other moduli are relatively large (i.e., c{sub 11}=29.42 GPa and c{sub 12}=12.56 GPa). We predict that MOF5 is very close to structural instability and may yield interesting phases under high pressure and strain. The phonon dispersion curves and phonon density of states were directly calculated and our simulated NIS spectrum agrees very wellmore » with our experimental data. Several interesting phonon modes are discussed, including the softest twisting modes of the organic linker.« less
  • We apply first-principles approaches with Hubbard U corrections for calculation of small molecule binding energetics to open-shell transition metal atoms in metal-organic frameworks (MOFs). Using density functional theory with van der Waals dispersion-corrected functionals, we determine Hubbard U values ab initio through an established linear response procedure for M-MOF-74, for a number of different metal centers (M = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu). While our ab initio U values differ from those used in previous work, we show that they result in lattice parameters and electronic contributions to CO{sub 2}-MOF binding energies that lead to excellentmore » agreement with experiments and previous results, yielding lattice parameters within 3%. In addition, U-dependent calculations for an example system, Co-MOF-74, suggest that the CO{sub 2} binding energy grows monotonically with the value of Hubbard U, with the binding energy shifting 4 kJ/mol (or 0.041 eV) over the range of U = 0-5.4 eV. These results provide insight into an approximate but computationally efficient means for calculation of small molecule binding energies to open-shell transition metal atoms in MOFs and suggest that the approach can be predictive with good accuracy, independent of the cations used and the availability of experimental data.« less
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