262 citations · 331 across the 6 of their papers we have counts for
6 papers
Tetrahedral Bonding in Twisted Bilayer Graphene by Carbon Intercalation
Anindya Roy, Hridis K. Pal
Based on ab initio calculations, we study the effect of intercalating twisted bilayer graphene with carbon. Surprisingly, we find that the intercalant pulls the atoms in the two la…
Multi-physics simulations of lithiation-induced stress in LiTiO electrode particles
Tonghu Jiang, Shiva Rudraraju, Anindya Roy +3
Cubic spinel LiTiO is a promising electrode material as it exhibits a high lithium diffusivity and undergoes minimal changes in lattice parameters during lithia…
Estimates of the thermal conductivity and the thermoelectric properties of PbTiO from first principles
Anindya Roy
The lattice thermal conductivity () of PbTiO (PTO) is estimated using a combination of {\em ab initio} calculations and semiclassical Boltzmann transport equation. T…
Half-Heusler semiconductors as piezoelectrics
Anindya Roy, Joseph W. Bennett, Karin M. Rabe +1
One of the central challenges in materials science is the design of functional and multifunctional materials, in which large responses are produced by applied fields and stresses.…
Theory of prospective tetrahedral perovskite ferroelectrics
Anindya Roy, David Vanderbilt
Using first-principles methods, we predict the energy landscape and ferroelectric states of double perovskites of the form AABBO in which the atoms on both the A and B si…
First-principles study of high-field piezoelectricity in tetragonal PbTiO3
Anindya Roy, Massimiliano Stengel, David Vanderbilt
We calculate from first principles the nonlinear piezoelectric response of ferroelectric PbTiO3 for the case of a polarization-enhancing electric field applied along the tetragonal…