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. ^[2]; ^[3]

Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, Colorado 80309, United States; OSTI
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, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 5 Vol. 18; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (51)

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
Die Gesetze der Krystallochemie Goldschmidt, V. M. Die Naturwissenschaften, Vol. 14, Issue 21 https://doi.org/10.1007/bf01507527	journal	May 1926
Structural characterization of R2BaCuO5 (R = Y, Lu, Yb, Tm, Er, Ho, Dy, Gd, Eu and Sm) oxides by X-ray and neutron diffraction Salinas-Sanchez, A.; Garcia-Muñoz, J. L.; Rodriguez-Carvajal, J. Journal of Solid State Chemistry, Vol. 100, Issue 2 https://doi.org/10.1016/0022-4596(92)90094-c	journal	October 1992
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Computational screening of perovskite metal oxides for optimal solar light capture Castelli, Ivano E.; Olsen, Thomas; Datta, Soumendu Energy Environ. Sci., Vol. 5, Issue 2 https://doi.org/10.1039/c1ee02717d	journal	January 2012
Perovskite oxides – a review on a versatile material class for solar-to-fuel conversion processes Kubicek, Markus; Bork, Alexander H.; Rupp, Jennifer L. M. Journal of Materials Chemistry A, Vol. 5, Issue 24 https://doi.org/10.1039/c7ta00987a	journal	January 2017
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
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
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
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
Generation of low-symmetry perovskite structures for ab initio computation Xie, N.; Zhang, J.; Raza, S. Journal of Physics: Condensed Matter, Vol. 32, Issue 31 https://doi.org/10.1088/1361-648x/ab7f6a	journal	May 2020
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
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/physrevb.47.558	journal	January 1993
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/physrevb.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/physrevb.59.1758	journal	January 1999
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
Oxidation energies of transition metal oxides within the GGA + U framework Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand Physical Review B, Vol. 73, Issue 19 https://doi.org/10.1103/physrevb.73.195107	journal	May 2006
Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability Hautier, Geoffroy; Ong, Shyue Ping; Jain, Anubhav Physical Review B, Vol. 85, Issue 15 https://doi.org/10.1103/physrevb.85.155208	journal	April 2012
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
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
Relationship between bond valence and bond softness of alkali halides and chalcogenides Adams, Stefan Acta Crystallographica Section B Structural Science, Vol. 57, Issue 3 https://doi.org/10.1107/s0108768101003068	journal	May 2001
Prediction of the crystal structures of perovskites using the software program SPuDS Lufaso, Michael W.; Woodward, Patrick M. Acta Crystallographica Section B Structural Science, Vol. 57, Issue 6 https://doi.org/10.1107/s0108768101015282	journal	November 2001
Structural stability and formability of AB O ₃ -type perovskite compounds Zhang, Huan; Li, Na; Li, Keyan Acta Crystallographica Section B Structural Science, Vol. 63, Issue 6 https://doi.org/10.1107/s0108768107046174	journal	November 2007
Bond-valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure Database Brown, I. D.; Altermatt, D. Acta Crystallographica Section B Structural Science, Vol. 41, Issue 4 https://doi.org/10.1107/s0108768185002063	journal	August 1985
Bond-valence parameters for solids Brese, N. E.; O'Keeffe, M. Acta Crystallographica Section B Structural Science, Vol. 47, Issue 2 https://doi.org/10.1107/s0108768190011041	journal	April 1991
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides Shannon, R. D. Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767 https://doi.org/10.1107/s0567739476001551	journal	September 1976
The classification of tilted octahedra in perovskites Glazer, A. M. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 28, Issue 11 https://doi.org/10.1107/s0567740872007976	journal	November 1972
What is the best way to determine bond-valence parameters? Brown, I. David IUCrJ, Vol. 4, Issue 5 https://doi.org/10.1107/s2052252517011782	journal	September 2017
Comprehensive derivation of bond-valence parameters for ion pairs involving oxygen Gagné, Olivier Charles; Hawthorne, Frank Christopher Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 71, Issue 5 https://doi.org/10.1107/s2052520615016297	journal	September 2015
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
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
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
An Interior Point Algorithm for Large-Scale Nonlinear Programming Byrd, Richard H.; Hribar, Mary E.; Nocedal, Jorge SIAM Journal on Optimization, Vol. 9, Issue 4 https://doi.org/10.1137/s1052623497325107	journal	January 1999
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
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

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