7 citations · 10 across the 4 of their papers we have counts for
5 papers · 1 filter
Ti interstitial flows giving rutile TiO reoxidation process enhanced in (001) surface
Tom Ichibha, Anouar Benali, Kenta Hongo +1
We revisited ab initio evaluations of the energy barriers along the possible diffusion paths of the defects in rutile TiO. By using a method carefully considering the cancellat…
Diffusion Monte Carlo Study of the O Adsorption on a Single Layer Graphene
Hyeondeok Shin, Ye Luo, Anouar Benali +1
Diffusion Monte Carlo (DMC) calculations were performed for an accurate description of the nature of the O adsorption on a single layer graphene. We investigated the stable ori…
Defect energetics of cubic hafnia from quantum Monte Carlo simulations
Raghuveer Chimata, Hyeondeok Shin, Anouar Benali +1
Cubic hafnia (HfO) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrad…
The Nature of Interlayer Binding and Stacking of - Hybridized Carbon Layers: A Quantum Monte Carlo Study
Hyeondeok Shin, Jeongnim Kim, Hoonkyung Lee +3
-graphyne is a two-dimensional sheet of - hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridize…
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…