Anharmonic stabilization of ferrielectricity in CuInP$_2$Se$_6$

Sivadas, Nikhil; Doak, Peter; Ganesh, P.

doi:10.48550/arxiv.2106.08783

2021

DOI: 10.48550/arxiv.2106.08783

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Anharmonic stabilization of ferrielectricity in CuInP$_2$Se$_6$

Nikhil Sivadas,

Peter Doak,

P. Ganesh

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“…We fitted the Landau expansion [7,13,30], for the energy and obtained energy surface contour as a function of Q T ri and Q ACD (Supplementary Note: III for more details).…”

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confidence: 99%

Engineering multifunctionality at oxide interfaces by multimode coupling

Shaikh¹,

Ghosh²

2022

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We employed first-principles density functional theory calculations guided by group-theoretical analysis and demonstrated the control of insulator-metal-insulator transition, polarization and two sublattice magnetization in (LaFeO3)1/(CaFeO3)1 superlattice via. multi structural mode coupling i.e., 'multimode coupling'. We have discovered a polar A-type charge disproportionation mode, QACD (analogous to the A-type antiferromagnetic ordering), and found that it couples with the trilinear coupling, QT ri mode (common in P nma perovskite oxides and involves three structural modes), and lowers the symmetry further. By tuning the strength of the coupling between the participating modes, the polar metallic phase, polar zero bandgap semiconducting, and polar insulating phases can be obtained. Here, QT ri switches the polarization direction, whereas, QACD can trigger insulator-metal-insulator transition along with the polarization switching. The mechanism is true for any transition metal superlattices constituted with P nma building blocks and with partially filled eg or t2g electron(s) at the transition metal sites.

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“…We fitted the Landau expansion [7,13,30], for the energy and obtained energy surface contour as a function of Q T ri and Q ACD (Supplementary Note: III for more details).…”

mentioning

confidence: 99%

Engineering multifunctionality at oxide interfaces by multimode coupling

Shaikh¹,

Ghosh²

2022

Preprint

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Anharmonic stabilization of ferrielectricity in CuInP$_2$Se$_6$

Cited by 1 publication

References 41 publications

Engineering multifunctionality at oxide interfaces by multimode coupling

Engineering multifunctionality at oxide interfaces by multimode coupling

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