Comparing hydrostatic-pressure-and epitaxial-strain-induced phase transitions in multiferroic PbNiO3 from first principles
First-principles calculations are performed to simulate hydrostatic pressure and misfit strain
effect on PbNiO 3 (PNO) material. Significant difference between hydrostatic pressure and
misfit strain effect is discovered. That is (1) a hydrostatic-pressure-induced phase transition
from a rhombohedral R3c phase to an orthorhombic Pnma phase emerges around 6 GPa;
and (2) an epitaxial-strain-induced phase transition from a monoclinic Cc phase (the sequel
to a monoclinic distortion from R3c) to an orthorhombic Pbnm phase occurs about− 3.3 …
effect on PbNiO 3 (PNO) material. Significant difference between hydrostatic pressure and
misfit strain effect is discovered. That is (1) a hydrostatic-pressure-induced phase transition
from a rhombohedral R3c phase to an orthorhombic Pnma phase emerges around 6 GPa;
and (2) an epitaxial-strain-induced phase transition from a monoclinic Cc phase (the sequel
to a monoclinic distortion from R3c) to an orthorhombic Pbnm phase occurs about− 3.3 …
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