José J. Plata

Universidad de Sevilla

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Antonio M. Márquez

Universidad de Sevilla

Javier Fdez. Sanz

Universidad de Sevilla

Stefano Curtarolo

Duke University

Pinku Nath

University of British Columbia

Cormac Toher

Duke University

Marco Buongiorno Nardelli

University of North Texas

Marco Fornari

Central Michigan University

Demet Usanmaz

Kettering University

Víctor Posligua

Universidad de Sevilla

Ernesto J. Blancas

Universidad de Sevilla

Cooperative Institutions

Duke University

Universidad de Sevilla

Brookhaven National Laboratory

Consejo Superior de Investigaciones Científicas

Centre National de la Recherche Scientifique

Brigham Young University

University of North Texas

Instituto de Catálisis y Petroleoquímica

Durham Technical Community College

University of Reading

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Design Principles Guided by DFT Calculations and High-Throughput Frameworks for the Discovery of New Diamond-like Chalcogenide Thermoelectric Materials

ACS Applied Materials & Interfaces (2024)

Adolfo E. Rosado-Miranda Víctor Posligua Javier Fdez. Sanz Antonio M. Márquez Pinku Nath

Rational design principles are one pathway to discovering new materials. However, technological breakthroughs rarely occur in this way because these design principles are usually based on incremental advances that seldom lead to disruptive applications. The emergence of machine-learning (ML) and high-throughput (HT) techniques has changed the paradigm, opening up new possibilities for efficiently screening large chemical spaces and creating on-the-fly design principles for the discovery of novel materials with desired properties. In this work, the approach is used to discover novel thermoelectric (TE) materials based on quaternary diamond-like chalcogenides. A HT framework that integrates density functional theory calculations, ML, and the solution of the Boltzmann transport equation is used to efficiently rationalize the transport properties of these compounds and identify those with potential as TE materials, achieving ZT values above 2.

Material Design

Rational design

10.1021/acsami.4c04120

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Citations (4)

Understanding Acetaldehyde Thermal Chemistry on the TiO₂ (110) Rutile Surface: From Adsorption to Reactivity

The Journal of Physical Chemistry C (2011)

José J. Plata Veronica Collico Antonio M. Márquez Javier Fdez. Sanz

Plane-wave pseudopotential density functional theory calculations are used to investigate the details of acetaldehyde adsorption and thermal chemistry on the TiO2 (110) rutile surface. The adsorption properties of a single acetaldehyde molecule on models of stoichimetric, reduced, and oxidized TiO2 surfaces are first examined. The experimentally observed shift of the temperature-programmed desorption (TPD) maximum on increasing coverage is rationalized on the basis of the adsorbate to surface bonding mechanism. Examination of the thermal chemistry of acetaldehyde on models of the TiO2 (110) surface allows one to understand the diffusion of acetaldehyde molecules on the surface and the formation of butene, as is experimentally observed. This reaction takes place through a noncatalytic process where the bridge oxygen vacancies play a fundamental role. The molecular details of the process allow one to explain the low amount of butene found in the experiment. The study of the thermal chemistry of acetaldehyde on models of the TiO2 (110) oxidized surface allows one to understand the stabilization of acetaldehyde in this surface, compared to the reduced surface, through the formation of O-acetaldehyde surface complexes. One of these complexes is found to undergo an easy and not reversible transformation to a highly stable surface acetate, allowing one to rationalize the high temperature required to desorb acetate from this surface and the low quantity of acetate found experimentally.

Rutile

Pseudopotential

Thermal desorption

Thermal desorption spectroscopy

10.1021/jp110696f

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Citations (21)

Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO₂and Ce₂O₃

Journal of Chemical Theory and Computation (2010)

Jesús Graciani Antonio M. Márquez José J. Plata Yanaris Ortega Norge Cruz Hernández

The outstanding catalytic properties of cerium oxides rely on the easy Ce(3+) ↔ Ce(4+) redox conversion, which however constitutes a challenge in density functional based theoretical chemistry due to the strongly correlated nature of the 4f electrons present in the reduced materials. In this work, we report an analysis of the performance of five exchange-correlation functionals (HH, HHLYP, PBE0, B3LYP, and B1-WC) implemented in the CRYSTAL06 code to describe three properties of ceria: crystal structure, band gaps, and reaction energies of the CeO2 → Ce2O3 process. All five functionals give values for cell parameters that are in fairly good agreement with experiment, although the PBE0 hybrid functional is found to be the most accurate. Band gaps, 2p-4f-5d in the case of CeO2 and 4f-5d in the case of Ce2O3, are found to be, in general, overestimated and drop off when the amount of Hartree-Fock exchange in the exchange-correlation functional decreases. In contrast, the reaction energies are found to be underestimated, and increase when the amount of HF exchange lowers. Overall, at its standard formulation, the B1-WC functional seems to be the best choice as it provides good band gaps and reaction energies, and very reasonable crystal parameters.

10.1021/ct100430q

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Citations (130)

High-Throughput Prediction of Finite-Temperature Properties using the Quasi-Harmonic Approximation

arXiv (Cornell University) (2016)

Pinku Nath José J. Plata Demet Usunmaz Rabih Al Rahal Al Orabi Marco Fornari

In order to calculate thermal properties in automatic fashion, the Quasi-Harmonic Approximation (QHA) has been combined with the Automatic Phonon Library (APL) and implemented within the AFLOW framework for high-throughput computational materials science. As a benchmark test to address the accuracy of the method and implementation, the specific heats, thermal expansion coefficients, Gruneisen parameters and bulk moduli have been calculated for 130 compounds. It is found that QHA-APL can reliably predict such values for several different classes of solids with root mean square relative deviation smaller than 28% with respect to experimental values. The automation, robustness, accuracy and precision of QHA-APL enable the computation of large material data sets, the implementation of repositories containing thermal properties, and finally can serve the community for data mining and machine learning studies.

Robustness

Benchmark (surveying)

Harmonic

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Charting the complete elastic properties of inorganic crystalline compounds

Maarten de Jong Wei Chen Thomas Angsten Anubhav Jain Randy Notestine

The elastic constant tensor of an inorganic compound provides a complete description of the response of the material to external stresses in the elastic limit. It thus provides fundamental insight into the nature of the bonding in the material, and it is known to correlate with many mechanical properties. Despite the importance of the elastic constant tensor, it has been measured for a very small fraction of all known inorganic compounds, a situation that limits the ability of materials scientists to develop new materials with targeted mechanical responses. To address this deficiency, we present here the largest database of calculated elastic properties for inorganic compounds to date. The database currently contains full elastic information for 1,181 inorganic compounds, and this number is growing steadily. The methods used to develop the database are described, as are results of tests that establish the accuracy of the data. In addition, we document the database format and describe the different ways it can be accessed and analyzed in efforts related to materials discovery and design.

Constant (computer programming)

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Citations (1)

The AFLOW Fleet for Materials Discovery

Springer eBooks (2019)

Cormac Toher Corey Oses David Hicks Eric Gossett Frisco Rose

10.1007/978-3-319-42913-7_63-2

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Citations (4)

Diseño de materiales fotocatalíticos basados en TiO2 mediante codopado anión-catión: una aproximación multidisciplinar

Carlos Márquez‐Álvarez José J. Plata Y. Ortega J. F. Sanz G. Colón

Trabajo presentado en el Congreso de la Sociedad Espanola de Catalisis SECAT 13, celebrado en Sevilla (Espana) del 26 al 28 de junio de 2013.

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Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Physical Review Materials (2017)

Cormac Toher Corey Oses José J. Plata David Hicks Frisco Rose

Thorough characterization of the thermomechanical properties of materials requires difficult and time-consuming experiments. This severely limits the availability of data and is one of the main obstacles for the development of effective accelerated materials design strategies. The rapid screening of new potential materials requires highly integrated, sophisticated, and robust computational approaches. We tackled the challenge by developing an automated, integrated workflow with robust error-correction within the AFLOW framework which combines the newly developed ``Automatic Elasticity Library'' with the previously implemented GIBBS method. The first extracts the mechanical properties from automatic self-consistent stress-strain calculations, while the latter employs those mechanical properties to evaluate the thermodynamics within the Debye model. This new thermoelastic workflow is benchmarked against a set of 74 experimentally characterized systems to pinpoint a robust computational methodology for the evaluation of bulk and shear moduli, Poisson ratios, Debye temperatures, Gr\"uneisen parameters, and thermal conductivities of a wide variety of materials. The effect of different choices of equations of state and exchange-correlation functionals is examined and the optimum combination of properties for the Leibfried-Schl\"omann prediction of thermal conductivity is identified, leading to improved agreement with experimental results than the GIBBS-only approach. The framework has been applied to the AFLOW.org data repositories to compute the thermoelastic properties of over 3500 unique materials. The results are now available online by using an expanded version of the REST-API described in the Appendix.

Debye model

Elasticity

Shear modulus

Characterization

10.1103/physrevmaterials.1.015401

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Citations (74)

Connecting Experimental Synthetic Variables with the Microstructure and Electronic Properties of Doped Ferroelectric Perovskites for Solar Cell Applications Using High-Throughput Frameworks

SSRN Electronic Journal (2020)

José J. Plata Antonio M. Márquez Santiago Cuesta‐López Javier Fdez. Sanz

Doping remains as the most used technique to photosensitize ferroelectric oxides for solar cell applications. However, optimizing these materials is still a challenge. First, many variables should be considered, for instance dopant nature and concentration, synthesis method or temperature. Second, all these variables should be connected with the microstructure of the solid solution and its optoelectronic properties. Here, a computational high-throughput framework that combines Boltzmann statistics with DFT calculations is presented as a solution to accelerate the optimization of theses materials for solar cells applications. This approach has two main advantages: i) the automatic and systematic exploration of the configurational space and ii) the connection between the changes in the microstructure of the material and its electronic properties. One of the most studied doped-ferroelectric systems, [KNbO3]1−x[BaNi1/2Nb1/2O3−δ]x, is used as a study case. Our results not only agree with previous theoretical and experimental reports, but also explain the effect of some of the variables to consider when this material is synthesized in order to optimize their performance.

10.2139/ssrn.3639773

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Topological Insulator Superlattices via Spinodal Decomposition

Bulletin of the American Physical Society (2019)

Demet Usanmaz Pinku Nath Cormac Toher José J. Plata Rico Friedrich

Spinodal decomposition

Topological insulator

Spinodal

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