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7 papers · 1 filter
Engineering multiferroism in CaMnO
Satadeep Bhattacharjee, Eric Bousquet, Philippe Ghosez
From first-principles calculations, we investigate the structural instabilities of CaMnO. We point out that, on top of a strong antiferrodistortive instability responsible for…
Tetrahedral clustering in molten lithium under pressure
Isaac Tamblyn, Jean-Yves Raty, Stanimir A. Bonev
A series of electronic and structural transitions are predicted in molten lithium from first principles. A new phase with tetrahedral local order characteristic of bonded ma…
Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
D. I. Bilc, R. Orlando, R. Shaltaf +3
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for…
Dynamical, dielectric, and elastic properties of GeTe
R. Shaltaf, E. Durgun, J. -Y. Raty +2
The dynamical, dielectric and elastic properties of GeTe, a ferroelectric material in its low temperature rhombohedral phase, have been investigated using first-principles density…
First-principles study of ferroelectric oxide epitaxial thin films and superlattices: role of the mechanical and electrical boundary conditions
Javier Junquera, Philippe Ghosez
In this review, we propose a summary of the most recent advances in the first-principles study of ferroelectric oxide epitaxial thin films and multilayers. We discuss in detail the…
Influence of Zeeman splitting and thermally excited polaron states on magneto-electrical and magneto-thermal properties of magnetoresistive polycrystalline manganite La_{0.8}Sr_{0.2}MnO_3
S. Sergeenkov, J. Mucha, M. Pekala +2
Some possible connection between spin and charge degrees of freedom in magneto-resistive manganites is investigated through a thorough experimental study of the magnetic (AC suscep…