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Design of a low band gap oxide ferroelectric: BiTiO
Bo Xu, David J. Singh, Valentino R. Cooper +1
A strategy for obtaining low band gap oxide ferroelectrics based on charge imbalance is described and illustrated by first principles studies of the hypothetical compound BiTi$…
Control of Correlations in Sr4V2O6Fe2As2 by Chemical Stoichiometry
Athena S. Sefat, David J. Singh, V. Ovidiu Garlea +4
We show using a combination of powder X-ray and neutron diffraction, first principles calculations, temperature- and field-dependent magnetization, heat capacity and resistivity da…
Competing magnetic ground states in non-superconducting Ba(Fe1-xCrx)2As2
K. Marty, A. D. Christianson, C. H. Wang +7
We present neutron diffraction measurements on single crystal samples of non-superconducting Ba(Fe1-xCrx)2As2 as a function of Cr-doping for 0<=x<=0.47. The average SDW moment is i…
Electronic Structure Calculations with the Tran-Blaha Modified Becke-Johnson Density Functional
David J. Singh
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general…
Effect of -site size difference on polar behavior in BiScNbO,(Na, K and Rb): Density functional calculations
S. Takagi, A. Subedi, V. R. Cooper +1
We investigate the effect of -site size differences in the double perovskites BiScO-NbO (Na, K and Rb) using first-principles calculations. We find that the pol…
Structure and optical properties of high light output halide scintillators
David J. Singh
Structural and optical properties of several high light output halide scintillators and closely related materials are presented based on first principles calculations. The optical…