466 citations · 1.6k across the 25 of their papers we have counts for
25 papers
Local atomic geometry and Ti 1s near-edge spectra in PbTiO and SrTiO
Eric Cockayne, Eric L. Shirley, Bruce D. Ravel +1
We study Ti 1s near-edge spectroscopy in PbTiO at various temperatures above and below its tetragonal-to-cubic phase transition, and in SrTiO at room temperature. Ab initio…
Thermodynamics of the Flexible Metal-Organic Framework Material MIL-53(Cr) From First Principles
Eric Cockayne
We use first-principles density functional theory total energy and linear response phonon calculations to compute the Helmholtz and Gibbs free energy as a function of temperature,…
The Polar Nano Regions Relaxor Transition in ; = bulk concentration of nearest neighbor [Pb-O] divacancies
B. P. Burton, Eric Cockayne, D. B. Gopman +2
In previous work, molecular dynamics simulations based on a first-principles-derived effective Hamiltonian for ~ (PSN), with nearest-neighbor Pb-…
Structure of Periodic Crystals and Quasicrystals in Ultrathin Film Ba-Ti-O
Eric Cockayne, Marek Mihalkovic, Christopher L. Henley
We model the remarkable thin-film Ba-Ti-O structures formed by heat treatment of an initial perovskite BaTiO thin film on a Pt(111) surface. All structures contain a rumpled Ti…
Density Functional Theory Meta-GGA+U Study of Water Incorporation in the Metal Organic Framework Material Cu-BTC
Eric Cockayne, Eric B. Nelson
Water absorption in the metal-organic framework (MOF) material Cu-BTC, up to a concentration of 3.5 HO per Cu ion, is studied via density functional theory at the meta-GGA+U le…
The magnetic structure of bixbyite a-Mn2O3: a combined density functional theory DFT+U and neutron diffraction study
Eric Cockayne, Igor Levin, Hui Wu +1
First principles density functional theory DFT+U calculations and experimental neutron diffraction structure analyses were used to determine the low-temperature crystallographic an…