Publications de Michele Kotiuga

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For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO3, stand out for their rich phase diagram stemming from complex couplings ...

Modeling ferroelectric materials from first principles is one of the successes of density-functional theory and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic equilibrium that driv ...

We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...

We present a first-principles study of the low-temperature rhombohedral phase of BaTiO3 using Hubbardcorrected density-functional theory. By employing density-functional perturbation theory, we compute the onsite Hubbard U for Ti(3d) states and the intersi ...

In ferroelectric switching, an applied electric field switches the system between two polar symmetry-equivalent states. In this work, we use first-principles calculations to explore the polar states of hydrogen-doped samarium nickelate (SNO) at a concentra ...

Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials LixMn2O4 and LixMn1.5Ni0.5O4 are ...

Materials with field-tunable polarization are of broad interest to condensed matter sciences and solid-state device technologies. Here, using hydrogen (H) donor doping, we modify the room temperature metallic phase of a perovskite nickelate NdNiO3 into an ...

Michele Kotiuga

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Hybridization driving distortions and multiferroicity in rare-earth nickelates

Thermodynamics and dielectric response of BaTiO3 by data-driven modeling

Microscopic picture of paraelectric perovskites from structural prototypes

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

'Fraternal-twin' ferroelectricity: competing polar states in hydrogen-doped samarium nickelate from first principles

Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials

Hydrogen-induced tunable remanent polarization in a perovskite nickelate

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