Michele Kotiuga

activity

20142025

most citedThermodynamics and dielectric response of

BaTiO_{3}

by data-driven modeling

80 citations · 244 across the 13 of their papers we have counts for

collaborators

Showing 2021Show all

3 papers · 1 filter

cond-mat.mtrl-sci2021★ 80 cited

Thermodynamics and dielectric response of $BaTiO_{3}$ by data-driven modeling

Lorenzo Gigli, Max Veit, Michele Kotiuga +3

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 descri…

cond-mat.mtrl-sci2021★ 2 cited

Engineering the Electronic Structure of Two-Dimensional Materials with Near-Field Electrostatic Effects of Self-Assembled Organic Layers

Qunfei Zhou, Bukuru Anaclet, Trevor Steiner +2

We compute the electronic structure of two-dimensional (2D) materials decorated with self-assembled organic monolayers using density functional theory. We find that 2D materials ar…

cond-mat.mtrl-sci2021★ 21 cited

Microscopic picture of paraelectric perovskites from structural prototypes

Michele Kotiuga, Samed Halilov, Boris Kozinsky +3

We show with first-principles molecular dynamics the persistence of intrinsic $⟨ 111 ⟩$ Ti off-centerings for BaTiO $_{3}$ in its cubic paraelectric phase. Intriguingly, the…

Thermodynamics and dielectric response of BaTiO3​ by data-driven modeling

Engineering the Electronic Structure of Two-Dimensional Materials with Near-Field Electrostatic Effects of Self-Assembled Organic Layers

Microscopic picture of paraelectric perovskites from structural prototypes

Thermodynamics and dielectric response of $BaTiO_{3}$ by data-driven modeling