1.7k citations · 2.6k across the 11 of their papers we have counts for
Showing 2013 · cond-mat.mtrl-sciShow all
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cond-mat.mtrl-sci2013★ 43 cited
Density Functional Theory Study Of Hypothetical PbTiO3-Based Oxysulfides
John A. Brehm, Hiroyuki Takenaka, Chan-Woo Lee +4
Using density functional theory (DFT) within the local density approximation (LDA), we calculate the physical and electronic properties of PbTiO3 (PTO) and a series of hypothetical…
cond-mat.mtrl-sci2013★ 1.7k cited
Pseudopotentials for high-throughput DFT calculations
Kevin F. Garrity, Joseph W. Bennett, Karin M. Rabe +1
The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the availability of a comprehe…