250 citations · 513 across the 9 of their papers we have counts for
9 papers
Structure and Born effective charge determination for planar-zigzag <beta>-poly(vinylidene fluoride) using density-functional theory
Nicholas J. Ramer, Kimberly A. Stiso
Two structures have been proposed in the literature for the b-phase of the ferroelectric polymer, poly(vinylidene fluoride) (b-PVDF); planar-zigzag and alternatively-deflected form…
Comparison of polarization and Born effective charges in alternatively-deflected zigzag and planar-zigzag -poly(vinylidene fluoride)
Nicholas J. Ramer, Kimberly A. Stiso
A density-functional study of the alternatively-deflected zigzag structure for the beta-phase of poly(vinylidene fluoride) or (-CH2-CF2-)n is presented. Structure, polarization and…
Structural and effective charge determination for planar-zigzag beta-poly(vinylidene fluoride)
Nicholas J. Ramer, Kimberly A. Stiso
We present the computation of structural and polarization for a ferroelectric polymer, specifically, the beta-phase of poly(vinylidene fluoride) or (-CH-CF-). Two struc…
Accurate construction of transition metal pseudopotentials
Ilya Grinberg, Nicholas J. Ramer, Andrew M. Rappe
We generate a series of pseudopotentials to examine the relationship between pseudoatomic properties and solid-state results. We find that lattice constants and bulk moduli are qui…
Determination of ferroelectric compositional phase transition using novel virtual crystal approach
Nicholas J. Ramer, Andrew M. Rappe
We employ a new method for studying compositionally disordered ferroelectric oxides. This method is based on the virtual crystal approximation (VCA), in which two or more component…
Transferable relativistic Dirac-Slater pseudopotentials
Ilya Grinberg, Nicholas J. Ramer, Andrew M. Rappe
We present a method for constructing a scalar-relativistic pseudopotential which provides exact agreement with relativistic Dirac-Slater all-electron eigenvalues at the reference c…