58 citations · 108 across the 6 of their papers we have counts for
6 papers
Descriptors for thermal expansion in solids
Joseph T. Schick, Abhijith M. Gopakumar, Andrew M. Rappe
Thermal expansion in materials can be accurately modeled with careful anharmonic phonon calculations within density functional theory. However, because of interest in controlling t…
Enhanced charge ordering transition in doped CaFeO3 through steric templating
Lai Jiang, Diomedes Saldana-Greco, Joseph T. Schick +1
We report density functional theory (DFT) investigation of -site doped CaFeO, a prototypical charge-ordered perovskite. At 290 K, CaFeO undergoes a metal-insulator trans…
Classical model of negative thermal expansion in solids with expanding bonds
Joseph T. Schick, Andrew M. Rappe
We study negative thermal expansion (NTE) in model lattices with multiple atoms per cell and first- and second-nearest neighbor interactions using the (anharmonic) Morse potential.…
Coupling between octahedral rotations and local polar displacements in WO3/ReO3 superlattices
Joseph T. Schick, Lai Jiang, Diomedes Saldana-Greco +1
We model short-period superlattices of WO and ReO with first-principles calculations. In fully-relaxed superlattices, we observe that octahedral tilts about an axis in the…
First-principles study of As interstitials in GaAs: Convergence, relaxation, and formation energy
J T Schick, C G Morgan, P Papoulias
Convergence of density-functional supercell calculations for defect formation energies, charge transition levels, localized defect state properties, and defect atomic structure and…
Gallium interstitial contributions to diffusion in gallium arsenide
J. T. Schick, C. G. Morgan, P. Papoulias
Enthalpies of formation of gallium interstitials and all the other native point defects in gallium arsenide are calculated using the same well-converged \emph{ab initio} techniques…