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Ab initio theoretical modeling for predicting structure and properties in advanced materials


We develop first-principles-based methods for prediction of atomic arrangements and properties in advanced materials and develop tools for the prediction and interpretation of experimental x-ray absorption spectra, microscopy images, etc.


Project activities include:

  • Electronic structure of semiconductor-oxide interfaces.
  • Thermodynamics of flexible microporous materials for gas storage
  • Gas adsorption in microporous materials
  • Analysis of topological materials, including magnetic topological insulators
  • High-throughput screening of topological materials, dielectrics, ferroelectrics, thermoelectrics, etc.
  • Interpretation of experimental X-ray absorption spectra in terms of local atomic structure
  • Structure and electronic properties of defects in solid solutions
  • Automation of tight-binding modeling for materials analysis
  • Structural of low-dimensional materials

Related NIST Projects

Materials Genome Initiative  

JARVIS-Joint Automated Repository for Various Integrated Simulations 

Recent Accomplishments

Structure of a metal-organic framework fully loaded with carbon dioxide
The structure of a metal-organic framework fully loaded with carbon dioxide. The metal-organic framework known as “Ni-Bpene” undergoes significant expansion as it adsorbs various gases of industrial interest. Through a combination of experiment and theory, it was determined that the structural changes are correlated with rotations of the organic ligand. In the case of carbon dioxide, the fully loaded structure was found to efficiently pack five CO2 per unit cell.
High-throughput analysis of piezoelectric coefficients
High-throughput analysis of piezoelectric coefficients in hundreds of materials. a-b) Distribution of piezoelectric stress and strain coefficients. c) Relationship between piezoelectric stress and strain coefficients. d-f) Analysis of the distribution of materials with high piezoelectric coefficients.


New Ferroelectric Materials
The discovery of new types of ferroelectric materials.  In a high-throughput study of the International Crystal Structure database, a dozen candidates for new ferroelectric materials were identified (PbAl2O4 shown above), some which possess interesting novel properties such as large polarizations and multiferroism.


MIL 53(Cr)
Determining the thermodynamic profile of a flexible metal-organic material.  The flexible metal-organic compound known as MIL-53(Cr) has a narrow pore and a large pore phase, with a large volume difference.  A transformation between the phases can be achived via pressure, gas adsorption, etc.   Prior modeling of the phase transition was based on ad-hoc thermodynamic profiles.  Through accurate ab initio calculations, included van der Waals interactions, we were able to map the thermodynamic profile and demonstrate a very small free energy transition barrier between the phases.


Candidate thermoelectric materials
High-throughput screening of candidate thermoelectric materials. We screened transition-metal oxides, nitrides, and sulfides in the International Crystal Structure Database to identify promising candidate thermoelectric materials.  A variety of candidate thermoelectric materials were found with performance comparable to the best known thermoelectric oxides.


Barium titanate
Atomic structure of novel thin film crystal phases in barium titanate. Barium titanate forms a variety of thin-film structures when deposited on a platinum surface and heated, but experimental microscopy cannot resolve the atomic structure.  Through modeling and simulation, we solved the structures of these systems (two of which are shown above),  and showed that complex oxide thin films form structures unlike those seen before.

Selected recent publications

K. Choudhary et al. “High-throughput density functional perturbation theory and machine learning predictions of infrared, piezoelectric, and dielectric responses,” npj Comp. Mater., 6, 64 (2020)

K. Choudhary et al., “Computational search for magnetic and non-magnetic 2D topological materials using unified spin–orbit spillage screening,” npj Comp. Mater., 6, 49 (2020)

K. Garrity, “Combined cluster and atomic displacement expansion for solid solutions and magnetism,” Phys. Rev. B., 99, 174108 (2019)

S. Chowdhury et al., “Prediction of Weyl semimetal and antiferromagnetic topological insulator phases in Bi2MnSe4,” npj Comp. Mater., 5, 33 (2019)

K. Garrity, “High-throughput first-principles search for new ferroelectrics,” Phys. Rev. B., 97 [2] 024115 (2018)

V. Krayzman et al., “Local Structural Distortions and Failure of the Surface-Stress "Core-Shell" Model in Brookite Titania Nanorods”, Chem. Mater., 32, 1, 286–29, (2020)

E. Cockayne, “Density functional theory meta GGA study of water adsorption in MIL-53(Cr)” Powder Diffraction, 34(3), 227-232 (2019)

A. J. Allen et al., “Structural Basis of CO2 Adsorption in a Flexible Metal-Organic Framework Material”, Nanomaterials, 9(3), 354 (2019)

N. F. Quackenbush et al., “Accurate band alignment at the amorphous Al2O3/p-Ge(100) interface determined by hard x-ray photoelectron spectroscopy and density functional theory”, Phys. Rev. Materials, 2, 114605 (2018)

E. Cockayne et al., “Local atomic geometry and Ti 1s near-edge spectra in PbTiO3 and SrTiO3,” Phys. Rev. B., 98, 014111 (2018)

Created July 7, 2017, Updated May 4, 2021