630 citations · 3.3k across the 41 of their papers we have counts for
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Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo
Juan A. Santana, Jaron T. Krogel, Paul R. C. Kent +1
We have applied the diffusion quantum Monte Carlo (DMC) method to calculate the cohesive energy and the structural parameters of the binary oxides CaO, SrO, BaO, Sc2O3, Y2O3 and La…
Deciphering chemical order/disorder and material properties at the single-atom level
Yongsoo Yang, Chien-Chun Chen, M. C. Scott +13
Correlating 3D arrangements of atoms and defects with material properties and functionality forms the core of several scientific disciplines. Here, we determined the 3D coordinates…
Phase Stability of TiO Polymorphs from Diffusion Quantum Monte Carlo
Ye Luo, Anouar Benali, Luke Shulenburger +3
Titanium dioxide, TiO, has multiple applications in catalysis, energy conversion and memristive devices because of its electronic structure. Most of these applications utilize…
Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the TiO Magnéli phase
Anouar Benali, Luke Shulenburger, Jaron T. Krogel +3
The Magnéli phase TiO is an important transition metal oxide with a wide range of applications because of its interplay between charge, spin, and lattice degrees of freedom…