3 papers
cond-mat.mtrl-sci2014
The Structural Diversity of ABS3 Compounds with d0 Electronic Configuration for the B-cation
John A. Brehm, Joseph W. Bennett, Michael Rutenberg Schoenberg +2
We use first-principles density functional theory (DFT) within the local density approx- imation (LDA) to ascertain the ground state structure of real and theoretical compounds wit…
cond-mat.mtrl-sci2013
Density Functional Theory Study Of Hypothetical PbTiO3-Based Oxysulfides
John A. Brehm, Hiroyuki Takenaka, Chan-Woo Lee +4
Using density functional theory (DFT) within the local density approximation (LDA), we calculate the physical and electronic properties of PbTiO3 (PTO) and a series of hypothetical…
cond-mat.mtrl-sci2011
Polarization-dependence of palladium deposition on ferroelectric lithium niobate (0001) surfaces
Seungchul Kim, Michael Rutenberg Schoenberg, Andrew M. Rappe
We investigate the effect of ferroelectric polarization direction on the geometric properties of Pd deposited on the positive and negative surfaces of LiNbO (0001). We predict…