413 citations · 6.8k across the 92 of their papers we have counts for
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Ab initio investigation of Fe/Fe dimerization and ferroelectricity in multiferroic magnetite: role of electronic correlations
Tetsuya Fukushima, Kunihiko Yamauchi, Silvia Picozzi
Based on ab initio density functional theory, we have investigated a microscopic mechanism that leads to Fe/Fe dimerization and consequent ferroelectricity in…
Interplay between charge-order, ferroelectricity and ferroelasticity: tungsten bronze structures as a playground for multiferroicity
Kunihiko Yamauchi, Silvia Picozzi
Large electron-electron Coulomb-interactions in correlated systems can lead to a periodic arrangement of localized electrons, the so called "charge-order". The latter is here propo…
The multiferroic phase of DyFeO:an ab--initio study
Alessandro Stroppa, Martijn Marsman, Georg Kresse +1
By performing accurate ab-initio density functional theory calculations, we study the role of electrons in stabilizing the magnetic-field-induced ferroelectric state of DyFeO$…
Hybrid functional study of proper and improper multiferroics
A. Stroppa, S. Picozzi
We present a detailed study of the structural, electronic, magnetic and ferroelectric properties of prototypical \textit{proper} and \textit{improper} multiferroic (MF) systems suc…
Exchange bias driven by the Dzyaloshinskii-Moriya interaction and ferroelectric polarization at G-type antiferromagnetic perovskite interfaces
Shuai Dong, Kunihiko Yamauchi, Seiji Yunoki +6
Exchange bias is usually rationalized invoking spin pinning effects caused by uncompensated antiferromagnetic interfaces. However, for compensated antiferromagnets other extrinsic…
Theoretical prediction of multiferroicity in double perovskite YNiMnO
Sanjeev Kumar, Gianluca Giovannetti, Jeroen van den Brink +1
We put forward double perovskites of the RNiMnO family (with a rare-earth atom) as a new class of multiferroics on the basis of {\it ab initio} density functional calcu…
Magnetic anisotropy in Li-phosphates and origin of magnetoelectricity in LiNiPO4
Kunihiko Yamauchi, Silvia Picozzi
Li-based phosphates are paradigmatic materials for magnetoelectricity. By means of first-principles calculations, we elucidate the microscopic origin of spin anisotropy and of magn…
Evidence for multiferroicity in TTF-CA organic molecular crystals
Gianluca Giovannetti, Sanjeev Kumar, Alessandro Stroppa +2
We show by means of ab-initio calculations that the organic molecular crystal TTF-CA is multiferroic: it has an instability to develop spontaneously both ferroelectric and magnetic…
Multiferroicity in rare-earth nickelates RNiO3
Gianluca Giovannetti, Sanjeev Kumar, Daniel Khomskii +2
We show that charge ordered rare-earth nickelates of the type RNiO3 (R= Ho, Lu, Pr and Nd) are multiferroic with very large magnetically induced ferroelectric (FE) polarizations. T…
Ferroelectricity in multiferroic magnetite Fe3O4 driven by noncentrosymmetric Fe2+/Fe3+ charge-ordering: First-principles study
Kunihiko Yamauchi, Tetsuya Fukushima, Silvia Picozzi
By means of first-principles simulations, we unambiguously show that improper ferroelectricity in magnetite in the low-temperature insulating phase is driven by charge-ordering. An…
First Principles Studies of Multiferroic Materials
Silvia Picozzi, Claude Ederer
Multiferroics, materials where spontaneous long-range magnetic and dipolar orders coexist, represent an attractive class of compounds, which combine rich and fascinating fundamenta…