92 citations · 226 across the 12 of their papers we have counts for
6 papers · 1 filter
Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations
Masato Ohnishi, Tianqi Deng, Pol Torres +16
Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their th…
Pair distribution function analysis for oxide defect identification through feature extraction and supervised learning
Shuyan Zhang, Jie Gong, Sharon Chu +3
Feature extraction and a neural network model are applied to predict the defect types and concentrations in experimental TiO samples. A dataset of TiO structures with vacan…
Pair distribution function analysis driven by atomistic simulations: Application to microwave radiation synthesized TiO and ZrO
Shuyan Zhang, Jie Gong, Daniel Xiao +2
A workflow is presented for performing pair distribution function (PDF) analysis of defected materials using structures generated from atomistic simulations. A large collection of…
Uncertainty quantification in first-principles predictions of phonon properties and lattice thermal conductivity
Holden L. Parks, Hyun-Young Kim, Venkatasubramanian Viswanathan +1
We present a framework for quantifying the uncertainty that results from the choice of exchange-correlation (XC) functional in predictions of phonon properties and thermal conducti…
Lattice dynamics and the nature of structural transitions in organolead halide perovskites
Riccardo Comin, Michael K. Crawford, Ayman Said +8
Organolead halide perovskites are a family of hybrid organic-inorganic compounds whose remarkable optoelectronic properties have been under intensive scrutiny in recent years. Here…
Phonon Band Structure and Thermal Transport Correlation in a Layered Diatomic Crystal
A. J. H. McGaughey, M. I. Hussein, E. S. Landry +2
To elucidate the relationship between a crystal's structure, its thermal conductivity, and its phonon dispersion characteristics, an analysis is conducted on layered diatomic Lenna…