Bond-Valence Parameterization for the Accurate Description of DFT Energetics

Morelock, Ryan J.; Bare, Zachary J.  L.; Musgrave, Charles B.

doi:10.1021/acs.jctc.1c01113

Bond-Valence Parameterization for the Accurate Description of DFT Energetics

Journal Article · 20 April 2022 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.1c01113· OSTI ID:1977920

^[1]; Bare, Zachary J. L. ^[1]; ^[2]

Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, Colorado 80309, United States
Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, Colorado 80309, United States; Materials Science and Engineering Program, University of Colorado Boulder, Boulder, Colorado 80309, United States

Not provided.

Research Organization:: Univ. of Colorado, Boulder, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

DOE Contract Number:: EE0008088

OSTI ID:: 1977920

Journal Information:: Journal of Chemical Theory and Computation, Vol. 18, Issue 5; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (30)

The Principles Determining the Structure of Complex Ionic Crystals Pauling, Linus Journal of the American Chemical Society, Vol. 51, Issue 4 https://doi.org/10.1021/ja01379a006	journal	April 1929
Atomic Radii and Interatomic Distances in Metals Pauling, Linus Journal of the American Chemical Society, Vol. 69, Issue 3 https://doi.org/10.1021/ja01195a024	journal	March 1947
Bond lengths in oxygen and halogen compounds of d and f elements Zachariasen, W. H. Journal of the Less Common Metals, Vol. 62 https://doi.org/10.1016/0022-5088(78)90010-3	journal	November 1978
Recent Developments in the Methods and Applications of the Bond Valence Model Brown, Ian David Chemical Reviews, Vol. 109, Issue 12 https://doi.org/10.1021/cr900053k	journal	December 2009
Comparison of empirical bond-valence and first-principles energy calculations for a complex structural instability Etxebarria, I.; Perez-Mato, J. M.; García, Alberto Physical Review B, Vol. 72, Issue 17 https://doi.org/10.1103/physrevb.72.174108	journal	November 2005
Complementary evaluation of structure stability of perovskite oxides using bond-valence and density-functional-theory calculations Yamada, Ikuya; Takamatsu, Akihiko; Ikeno, Hidekazu Science and Technology of Advanced Materials, Vol. 19, Issue 1 https://doi.org/10.1080/14686996.2018.1430449	journal	February 2018
Bond Valence Sums in Coordination Chemistry. A Simple Method for Calculating the Oxidation State of Cobalt in Complexes Containing Only Co−O Bonds Wood, Richard M.; Palenik, Gus J. Inorganic Chemistry, Vol. 37, Issue 16 https://doi.org/10.1021/ic980176q	journal	July 1998
Efficient Generation of H2 by Splitting Water with an Isothermal Redox Cycle Muhich, C. L.; Evanko, B. W.; Weston, K. C. Science, Vol. 341, Issue 6145 https://doi.org/10.1126/science.1239454	journal	August 2013
Nonstoichiometric Perovskite Oxides for Solar Thermochemical H2 and CO Production McDaniel, A. H.; Ambrosini, A.; Coker, E. N. Energy Procedia, Vol. 49 https://doi.org/10.1016/j.egypro.2014.03.213	journal	January 2014
Solar thermochemical splitting of water to generate hydrogen Rao, C. N. R.; Dey, Sunita Proceedings of the National Academy of Sciences, Vol. 114, Issue 51 https://doi.org/10.1073/pnas.1700104114	journal	May 2017
High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites Emery, Antoine A.; Wolverton, Chris Scientific Data, Vol. 4, Issue 1 https://doi.org/10.1038/sdata.2017.153	journal	October 2017
Exploring Ca–Ce–M–O (M = 3d Transition Metal) Oxide Perovskites for Solar Thermochemical Applications Sai Gautam, Gopalakrishnan; Stechel, Ellen B.; Carter, Emily A. Chemistry of Materials, Vol. 32, Issue 23 https://doi.org/10.1021/acs.chemmater.0c02912	journal	November 2020
A Computational Framework to Accelerate the Discovery of Perovskites for Solar Thermochemical Hydrogen Production: Identification of Gd Perovskite Oxide Redox Mediators Bare, Zachary J. L.; Morelock, Ryan J.; Musgrave, Charles B. Advanced Functional Materials, Vol. 32, Issue 25 https://doi.org/10.1002/adfm.202200201	journal	March 2022
Effects of Octahedral Tilting on Band Structure and Thermoelectric Power Factor of Titanate Perovskites: A First-Principles Study on SrTiO₃ Zhao, Tianqi; Daniels, Luke M.; Slater, Ben The Journal of Physical Chemistry C, Vol. 124, Issue 24 https://doi.org/10.1021/acs.jpcc.0c03513	journal	May 2020
Inorganic Halide Double Perovskites with Optoelectronic Properties Modulated by Sublattice Mixing Bartel, Christopher J.; Clary, Jacob M.; Sutton, Christopher Journal of the American Chemical Society, Vol. 142, Issue 11 https://doi.org/10.1021/jacs.9b12440	journal	February 2020
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Computationally Accelerated Discovery and Experimental Demonstration of Gd0.5La0.5Co0.5Fe0.5O3 for Solar Thermochemical Hydrogen Production Park, James Eujin; Bare, Zachary J. L.; Morelock, Ryan J. Frontiers in Energy Research, Vol. 9 https://doi.org/10.3389/fenrg.2021.750600	journal	October 2021
Structural properties and high-temperature spin and electronic transitions in GdCoO3: Experiment and theory Orlov, Yu. S.; Solovyov, L. A.; Dudnikov, V. A. Physical Review B, Vol. 88, Issue 23 https://doi.org/10.1103/physrevb.88.235105	journal	December 2013
Problem of optimization of bond valence model parameters (as exemplified by managanese in different oxidation states) Urusov, V. S. Doklady Physical Chemistry, Vol. 408, Issue 2 https://doi.org/10.1134/s0012501606060030	journal	June 2006
The use of cation-cation and anion-anion bonds to augment the bond-valence model Wander, M. C. F.; Bickmore, B. R.; Davis, M. American Mineralogist, Vol. 100, Issue 1 https://doi.org/10.2138/am-2015-4810	journal	December 2014
Factors Affecting d-Block Metal−Ligand Bond Lengths: Toward an Automated Library of Molecular Geometry for Metal Complexes Harris, Stephanie E.; Orpen, A. Guy; Bruno, Ian J. Journal of Chemical Information and Modeling, Vol. 45, Issue 6 https://doi.org/10.1021/ci0500785	journal	September 2005
High-throughput Computational Study of Halide Double Perovskite Inorganic Compounds Cai, Yao; Xie, Wei; Teng, Yin Ting Chemistry of Materials, Vol. 31, Issue 15 https://doi.org/10.1021/acs.chemmater.9b00116	journal	July 2019
Computational high throughput screening of inorganic cation based halide perovskites for perovskite only tandem solar cells Kar, M.; Körzdörfer, T. Materials Research Express, Vol. 7, Issue 5 https://doi.org/10.1088/2053-1591/ab8c0d	journal	May 2020
Machine learning of octahedral tilting in oxide perovskites by symbolic classification with compressed sensing Xie, Stephen R.; Kotlarz, Parker; Hennig, Richard G. Computational Materials Science, Vol. 180 https://doi.org/10.1016/j.commatsci.2020.109690	journal	July 2020
New tolerance factor to predict the stability of perovskite oxides and halides Bartel, Christopher J.; Sutton, Christopher; Goldsmith, Bryan R. Science Advances, Vol. 5, Issue 2 https://doi.org/10.1126/sciadv.aav0693	journal	February 2019
Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements Kresse, G.; Hafner, J. Journal of Physics: Condensed Matter, Vol. 6, Issue 40 https://doi.org/10.1088/0953-8984/6/40/015	journal	October 1994
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav Computational Materials Science, Vol. 68 https://doi.org/10.1016/j.commatsci.2012.10.028	journal	February 2013
Matminer: An open source toolkit for materials data mining Ward, Logan; Dunn, Alexander; Faghaninia, Alireza Computational Materials Science, Vol. 152 https://doi.org/10.1016/j.commatsci.2018.05.018	journal	September 2018
SciPy 1.0: fundamental algorithms for scientific computing in Python Virtanen, Pauli; Gommers, Ralf; Oliphant, Travis E. Nature Methods https://doi.org/10.1038/s41592-019-0686-2	journal	February 2020

Similar Records

Highly Accurate CCSD(T) and DFT–SAPT Stabilization Energies of H-Bonded and Stacked Structures of the Uracil Dimer

Journal Article · 2008 · Chemphyschem, 9(11):1636-1644 · OSTI ID:959183

Pitonak, Michal; Riley, Kevin E; Neogrady, Pavel; +1 more

Data-driven approach to parameterize SCAN+U for an accurate description of 3d transition metal oxide thermochemistry

Journal Article · 2022 · Physical Review Materials · OSTI ID:1888287

Artrith, Nongnuch; Garrido Torres, José Antonio; Urban, Alexander; +1 more

Importance of

σ

Bonding Electrons for the Accurate Description of Electron Correlation in Graphene

Journal Article · 2017 · Physical Review Letters · OSTI ID:1541234

Zheng, Huihuo; Gan, Yu; Abbamonte, Peter; +1 more

Related Subjects

Chemistry
Physics

Bond-Valence Parameterization for the Accurate Description of DFT Energetics

Citation Formats

References (30)

Similar Records

Related Subjects