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Microscopic picture of paraelectric perovskites from structural prototypes

Michele Kotiuga ^1,*, Samed Halilov², Boris Kozinsky^3,4, Marco Fornari ⁵, Nicola Marzari ¹, and Giovanni Pizzi ^1,†

¹Theory and Simulation of Materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
²Designed Material Technologies, LLC, P.O. Box 14548, Richmond, Virginia 23221-9998, USA
³John A. Paulson School of Engineering and Applied Sciences, Harvard University, 29 Oxford Street, Cambridge, Massachusetts 02138, USA
⁴Robert Bosch LLC, Research and Technology Center, Cambridge, Massachusetts 02139, USA
⁵Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, Michigan 48859, USA

^*michele.kotiuga@epfl.ch
^†giovanni.pizzi@epfl.ch

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Articles Citing

Microscopic picture of paraelectric perovskites from structural prototypes

Pseudo Jahn-Teller effect driven displacive ferroelectric transition in GeTe

Lattice thermal transport from phonon spectra beyond perturbation theory

Modeling the structural and electronic properties of tetragonal BaTiO3: a comparative study using density functional and many-body approaches

Octahedral Dynamics and Local Symmetry in Hybrid Perovskite FAPbI3 under Thermal Excitation

Real-space visualization of order-disorder transition in BaTiO 3

Efficient local atomic cluster expansion for BaTiO3 close to equilibrium

The thermodynamics of CaSiO3 perovskite in Earth's lower mantle

Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate

Polymorphous nature of the local structure of δ−Bi2O3

Modeling the ferroelectric phase transition in barium titanate with DFT accuracy and converged sampling

Structural analysis and photocatalytic activities of bismuth-lanthanide oxide perovskites

Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials

Understanding of dielectric properties of cellulose

Nature of electro-optic response in tetragonal BaTiO3

Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3

Effect of pressure on the electronic structure of antiferromagnetic and paramagnetic YNiO3: the role of disproportionation

Dynamics of lattice disorder in perovskite materials, polarization nanoclusters and ferroelectric domain wall structures

First-Principles Thermodynamics of CsSnI3

Intrinsic local symmetry breaking in nominally cubic paraelectric BaTiO3

Thermodynamics and dielectric response of BaTiO3 by data-driven modeling

High-temperature thermal conductivity of ferroelectric and antiferroelectric perovskites

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