80 citations · 244 across the 13 of their papers we have counts for
13 papers
Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate
Virginie de Mestral, Lorenzo Bastonero, Michele Kotiuga +3
We present an ab initio method to calculate the clamped Pockels tensor of ferroelectric materials from density-functional theory, the modern theory of polarization exploiting the e…
Hydrogen-induced tunable remanent polarization in a perovskite nickelate
Yifan Yuan, Michele Kotiuga, Tae Joon Park +18
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 t…
Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO
G. Gebreyesus, Lorenzo Bastonero, Michele Kotiuga +2
We present a first-principles study of the low-temperature rhombohedral phase of BaTiO using Hubbard-corrected density-functional theory. By employing density-functional pertur…
Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials
Iurii Timrov, Michele Kotiuga, Nicola Marzari
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-io…
Hybridization driving distortions and multiferroicity in rare-earth nickelates
Luca Binci, Michele Kotiuga, Iurii Timrov +1
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, $…
Analytical Theory of Near-Field Electrostatic Effects in Two-Dimensional Materials and van der Waals Heterojunctions
Qunfei Zhou, Michele Kotiuga, Pierre Darancet
We derive and validate a quantitative analytical model of the near-field electrostatic effects in the vicinity (>=3Å) of two-dimensional (2D) materials. In solving the Poisson equa…