453 citations · 590 across the 8 of their papers we have counts for
6 papers · 1 filter
A first-principles investigation of the equation of states and molecular "weak spots" of -cyclotetramethylene tetranitramine (HMX)
Qing Peng, Suvranu De
We investigate the equation of states of the -polymorph of cyclotetramethylene tetranitramine (HMX) energetic molecular crystal using DFT-D2, a first-principles calculation base…
High resolution SIMS depth profiling of nanolayers
S. V. Baryshev, A. V. Zinovev, C. E. Tripa +4
We report results of high-resolution TOF SIMS (time of flight secondary ion mass spectrometry) depth profiling experiments on a nanolayered structure, a stack of 16 alternating MgO…
Mechanics properties of Mono-layer Hexagonal Boron Nitride: Ab initio study
Qing Peng, Amir R. Zamiri, Suvranu De
We introduced a method to obtain the continuum description of the elastic properties of mono- layer h-BN through ab initio density functional theory. This thermodynamically rigorou…
Elastic Properties of Hybrid Graphene/Boron Nitride Monolayer
Qing Peng, Amir R. Zamiri, Wei Ji +1
Recently hybridized monolayers consisting of hexagonal boron nitride (h-BN) phases inside graphene layer have been synthesized and shown to be an effective way of opening band gap…
Tunable Band Gaps of Mono-layer Hexagonal BNC Heterostructures
Qing Peng, Amir Zamiri, Suvranu De
Bandgap engineering by substituting C with B and N atoms in graphene has been shown to be a promising way to improve semiconducting properties of graphene. Such hybridized monolaye…
Origin of Pyroelectricity in LiNbO3
Qing Peng, R. E. Cohen
We use molecular dynamics with a first-principles based shell model potential to study pyroelec- tricity in lithium niobate. We find that the primary pyroelectric effect is dominan…