Shell Model force field for Lead Zirconate Titanate Pb(Zr_1–<i>x</i>Ti_<i>x</i>)O₃

We have developed a shell model force field that reproduces the details of the phase diagram of the Pb­(Zr_1–<i>x</i> Ti_<i>x</i>)­O₃(PZT) solid solution compound, including the low- and high-temperature phases of PbZrO₃ and PbTiO₃. The developed force field supports the temperature-induced phase transitions from cubic to low symmetry phases over the whole composition range and additionally reproduces the composition driven phase transitions. Indeed, the increase of Ti content induces a phase change of PZT from rhombohedral to tetragonal symmetry, mediated by a monoclinic phase, all in excellent agreement with the experiments

A Polar Corundum Oxide Displaying Weak Ferromagnetism at Room Temperature

Combining long-range magnetic order with polarity in the same structure is a prerequisite for the design of (magnetoelectric) multiferroic materials. There are now several demonstrated strategies to achieve this goal, but retaining magnetic order above room temperature remains a difficult target. Iron oxides in the +3 oxidation state have high magnetic ordering temperatures due to the size of the coupled moments. Here we prepare and characterize ScFeO₃ (SFO), which under pressure and in strain-stabilized thin films adopts a polar variant of the corundum structure, one of the archetypal binary oxide structures. Polar corundum ScFeO₃ has a weak ferromagnetic ground state below 356 Kthis is in contrast to the purely antiferromagnetic ground state adopted by the well-studied ferroelectric BiFeO₃

A Polar Corundum Oxide Displaying Weak Ferromagnetism at Room Temperature

Combining long-range magnetic order with polarity in the same structure is a prerequisite for the design of (magnetoelectric) multiferroic materials. There are now several demonstrated strategies to achieve this goal, but retaining magnetic order above room temperature remains a difficult target. Iron oxides in the +3 oxidation state have high magnetic ordering temperatures due to the size of the coupled moments. Here we prepare and characterize ScFeO₃ (SFO), which under pressure and in strain-stabilized thin films adopts a polar variant of the corundum structure, one of the archetypal binary oxide structures. Polar corundum ScFeO₃ has a weak ferromagnetic ground state below 356 Kthis is in contrast to the purely antiferromagnetic ground state adopted by the well-studied ferroelectric BiFeO₃

A Polar Corundum Oxide Displaying Weak Ferromagnetism at Room Temperature

Combining long-range magnetic order with polarity in the same structure is a prerequisite for the design of (magnetoelectric) multiferroic materials. There are now several demonstrated strategies to achieve this goal, but retaining magnetic order above room temperature remains a difficult target. Iron oxides in the +3 oxidation state have high magnetic ordering temperatures due to the size of the coupled moments. Here we prepare and characterize ScFeO₃ (SFO), which under pressure and in strain-stabilized thin films adopts a polar variant of the corundum structure, one of the archetypal binary oxide structures. Polar corundum ScFeO₃ has a weak ferromagnetic ground state below 356 Kthis is in contrast to the purely antiferromagnetic ground state adopted by the well-studied ferroelectric BiFeO₃