We have explored via rst-principles calculations two possible ways to achieve mul- tiferroicity in a layered-perovskite \topological" [1] ferroelectric La2Ti2O7 (LTO). We nd that (i) low-concentration substitution of Ti by V produces robust uni- directional ferromagnetic (FM) order, resulting in a small-gap proper multiferroic material; (ii) the isovalent substitution of Mn for Ti produces multiferroicity with weak FM order due to canting of AF Mn spins, and large magnetoelectric coupling. First-principles calculations are performed in the generalized gradient approximation to density functional theory (DFT), as implemented in VASP [2], and electron-ion interaction is described within the PAW scheme in both cases.
Multiferroicity in layered perovskites
MACCIONI, MARIA BARBARA;FIORENTINI, VINCENZO
2013-01-01
Abstract
We have explored via rst-principles calculations two possible ways to achieve mul- tiferroicity in a layered-perovskite \topological" [1] ferroelectric La2Ti2O7 (LTO). We nd that (i) low-concentration substitution of Ti by V produces robust uni- directional ferromagnetic (FM) order, resulting in a small-gap proper multiferroic material; (ii) the isovalent substitution of Mn for Ti produces multiferroicity with weak FM order due to canting of AF Mn spins, and large magnetoelectric coupling. First-principles calculations are performed in the generalized gradient approximation to density functional theory (DFT), as implemented in VASP [2], and electron-ion interaction is described within the PAW scheme in both cases.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
