Multiferroicity in V-doped PbTiO3

4th Young Researcher Meeting, Trieste 2013

Ricci, F.^1 ; Fiorentini, V.^1

CNR-IOM and Department of Physics, University of Cagliari, Cittadella Universitaria, 09042 Monserrato (CA), Italy^1

关键词: Ab initio prediction;    Antiferromagnetic solutions;    Doped systems;    Electronic gap;    Generalized gradient approximations;    Multiferroics;    Paramagnetic solutions;    Spontaneous polarizations;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/470/1/012013/pdf
DOI  :  10.1088/1742-6596/470/1/012013

来源: IOP

【 摘 要 】

We report ab initio predictions on the proper multiferroic (ferromagnetic, insulating and ferroelectric) character of PbTiO3doped with vanadium (V). Ferromagnetically coupled V impurities carry a magnetization of 1 μBeach. The coupling is expected to be strong, since the paramagnetic solution is higher by 150 meV/vanadium, and no stable antiferromagnetic solution was found. The electronic gap in the doped system is about 0.2-0.3 eV in the generalized gradient approximation (GGA), hence the system is properly multiferroic. V doping increases the spontaneous polarization in PbTiO3, with an approximate percentual rate of 0.7 μC/cm2.