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Localized Orbital Description of Electronic Structure
Joydeep Bhattacharjee, Umesh V Waghmare
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined system…
The Nature of Vibrations of a 2-D Disordered Lattice Model with Nano-scale Order
Prasenjit Ghosh, Umesh V. Waghmare
Motivated by the unusual soft mode anomalies in the relaxor ferroelectrics, we present a numerical study of vibrational excitations of a disordered lattice model with chemical orde…
First-principles study of spontaneous polarization in multiferroic BiFeO
J. B. Neaton, C. Ederer, U. V. Waghmare +2
The ground-state structural and electronic properties of ferroelectric BiFeO are calculated using density functional theory within the local spin-density approximation and the…
Comparative Dielectric Behavior of PbFeTaO and NaNbO:Gd Relaxor-Like Crystals
I. P. Raevski, S. A. Prosandeev, U. Waghmare +3
Experimental data obtained for PbFeTaO (PFT) and NaNbO: Gd (NaNbGd) single crystals show a diffused dielectric permittivity peak that is inherent to…
Dynamic Local Distortions in Ferroelectrics
H. Krakauer, R. Yu, C. -Z. Wang +2
Molecular-dynamics simulations of KNbO reveal preformed dynamic chain-like structures, present even in the paraelectric phase, that are related to the softening of phonon branc…