48 citations · 202 across the 12 of their papers we have counts for
5 papers · 1 filter
Superior Hardness and Stiffness of Diamond Nanoparticles
Alexander Quandt, Igor Popov, David Tománek
We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Res…
Strain-Controlled Magnetic Ordering in 2D Carbon Metamaterials
Dan Liu, Eunja Kim, Philippe F. Weck +1
We use ab initio spin-polarized density functional theory to study the magnetic order in a Kagomé-like 2D metamaterial consisting of pristine or substitutionally doped phenalenyl r…
Is Twisted Bilayer Graphene Stable under Shear?
Xianqing Lin, Dan Liu, David Tománek
In twisted bilayer graphene (TBLG), extremely small deviations from the magic twist angle change its electronic structure near the Fermi level drastically,…
Minimum model for the electronic structure of twisted bilayer graphene and related structures
Xianqing Lin, David Tománek
We introduce a minimum tight-binding model with only three parameters extracted from graphene and untwisted bilayer graphene. This model reproduces quantitatively the electronic st…
Simulated scanning tunneling microscopy images of few-layer-phosphorus capped by graphene and hexagonal boron nitride monolayers
Pablo Rivero, Cedric M. Horvath, Zhen Zhu +3
Elemental phosphorous is believed to have several stable allotropes that are energetically nearly degenerate, but chemically reactive. To prevent chemical degradation under ambient…