114 citations · 115 across the 4 of their papers we have counts for
8 papers
The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations
Amanda Dumi, Shiv Upadhyay, Leonardo Bernasconi +3
In this work density functional theory (DFT) and diffusion Monte Carlo (DMC) methods are used to calculate the binding energy of a H atom chemisorbed on the graphene surface. The P…
Importance of van der Waals interactions in hydrogen adsorption on a silicon-carbide nanotube revisited with vdW-DFT and quantum Monte Carlo
Genki I. Prayogo, Hyeondeok Shin, Anouar Benali +2
DFT is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the theory, it remains uncl…
Doped NiO: the Mottness of a charge transfer insulator
Friederike Wrobel, Hyowon Park, Changhee Sohn +9
The evolution of the electronic structures of strongly correlated insulators with doping has long been a central fundamental question in condensed matter physics; it is also of gre…
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…
Giant anisotropy of Gilbert damping in epitaxial CoFe films
Yi Li, Fanlong Zeng, Steven S. -L. Zhang +9
Tailoring Gilbert damping of metallic ferromagnetic thin films is one of the central interests in spintronics applications. Here we report a giant Gilbert damping anisotropy in epi…