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cond-mat.mtrl-sci2017★ 17 cited
The impact of hysteresis on the electrocaloric effect at first-order phase transitions
Madhura Marathe, Claude Ederer, Anna Grünebohm
We study the impact of thermal hysteresis at the first-order structural/ferroelectric phase transitions on the electrocaloric response in bulk BaTiO by performing molecular dyn…
cond-mat.mtrl-sci2017★ 52 cited
Interplay between breathing mode distortion and magnetic order in rare-earth nickelates NiO within DFT+
Alexander Hampel, Claude Ederer
We present a systematic density functional theory (DFT) plus Hubbard study of structural trends and the stability of different magnetically ordered states across the rare-earth…
cond-mat.mtrl-sci2017★ 75 cited
The electrocaloric effect in BaTiO at all three ferroelectric transitions: anisotropy and inverse caloric effects
Madhura Marathe, Damian Renggli, Mehmet Sanlialp +5
We study the electrocaloric (EC) effect in bulk BaTiO (BTO) using molecular dynamics simulations of a first principles-based effective Hamiltonian, combined with direct measure…