1.6k citations · 2.8k across the 12 of their papers we have counts for
12 papers
AFLOW: An automatic framework for high-throughput materials discovery
Stefano Curtarolo, Wahyu Setyawan, Gus L. W. Hart +11
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastabl…
Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications
Qiang Zhu, Artem R. Oganov, Colin W. Glass +1
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the predic…
Heat transport in silicon from first principles calculations
Keivan Esfarjani, Gang Chen, Harold T. Stokes
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute…
First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrO,
Benjamin P. Burton, Axel van de Walle, Harold T. Stokes
First principles based phase diagram calculations were performed for the octahedral-interstitial solid solution system αZrOX (αZr[ ]_(1-X)OX; [ ]=Vacancy; 0 \leq X \leq 1/2). The c…
A new methodology for the extraction of anharmonic force constants from first principles density functional calculations
Keivan Esfarjani, Harold T. Stokes
A new method for extracting force constants (FC) from first principles is introduced. It requires small supercells but very accurate forces. In principle, provided that forces are…
Symmetry changes at the ferroelectric transition in the multiferroic YMnO3
Gwilherm Nenert, Yang Ren, Harold T. Stokes +1
We have identified, for the first time, the change in symmetry at the ferroelectric transition TFE near 1023K of the ferroelectromagnet YMnO3. This transition takes place 300K belo…