Polar metals taxonomy for materials classification and discovery

Hickox-Young, Daniel; Puggioni, Danilo; Rondinelli, James M.

doi:10.1103/physrevmaterials.7.010301

Cited by 17 publications

(14 citation statements)

References 147 publications

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“…For metallic systems, the electrons are delocalized . The formation of long-range dipole ordering, therefore, becomes highly unlikely due to the presence of screening effects from the itinerant electrons . In other words, macroscopic polarization is ill-defined for metals .…”

Section: Results and Discussionmentioning

confidence: 99%

Predictive Design of Hybrid Improper Ferroelectric Double Perovskite Oxides

Gayathri,

Ghosh,

Ghosh

2023

Chem. Mater.

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The computational design of suitable multiferroic double perovskite oxides requires finding materials that exhibit sizable polarization, magnetization, and coupling between them. Oxides with the chemical formula of AA′BB′O 6 with building blocks of ABO 3 single perovskite oxides in centrosymmetric Pnma symmetry are strong candidates that have been reported to satisfy such criteria. The system lowers to noncentrosymmetric, polar P2 1 symmetry if A/A′ layered and B/B′ rocksalt cation orderings are imposed. A detailed compositional search over a variety of chemical spaces followed by evaluating their polarization may lead to the identification of more of these compounds with ferroelectric ordering. The standard density functional theory practices to estimate polarization within the Berry phase formalism require the systems to be perfectly insulating. The number of compounds that can be evaluated using this method is therefore limited. In this work, we introduce a predictive learning strategy based on importance sampling to build a series of machine learning models using results from first-principles simulations to predict polarization and the corresponding switching barrier. The geometry-driven features related to charge states and cationic radii play key roles in predicting the switching barrier with complementary contributions from the key structural mode-based order parameters. These modes become important to draw reasonable predictions of polarization components from machine learning models. Our predictive models identify candidates with high polarizations and low switching barriers from a pool of double perovskite oxides, suitable for future investigation for their potential applications in spintronic devices.

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Section: Results and Discussionmentioning

confidence: 99%

Predictive Design of Hybrid Improper Ferroelectric Double Perovskite Oxides

Gayathri,

Ghosh,

Ghosh

2023

Chem. Mater.

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“…[42,357,358] Historically, in solid-state physics, two synthetic approaches have been largely implemented to artificially realize unconventional polar metallic states which do not exist in nature. [353,359] (1) In binary/ternary ferroelectric materials with a wide bandgap (i.e., band insulators), unoccupied conduction (valence) states with free electron (hole) carriers can be created by tuning the Fermi level via the formation of vacancy defects (e.g., oxygen-deficient BaTiO 3-𝛿 ) [325,326,332] and cation/anion doping (as previously accomplished in Si-based semiconductors [46,360] and transparent conducting oxides [361,362] ). ( 2) Another approach to artificially design unusual polar metallic states is to create polar ionic displacements with spatial inversion symmetry breaking in non-polar centrosymmetric metals.…”

Section: Polar Metalsmentioning

confidence: 99%

“…[166] A large variety of attractive physical properties in polar metals have been not only theoretically predicted, but also experimentally realized for potential applications to a new concept of functional devices. [334,353,354,364] Note that the physical properties of materials are very susceptible to spatial inversion/time reversal/translation symmetry breaking and hence, exotic physical phenomena, which do not exist in the parent materials, can appear in the symmetry-lifted materials with phase transitions. [364] In non-centrosymmetric polar metals, it is inevitable that a diverse range of structural, electrical, magnetic, optical, and transport properties become spatially inhomogeneous due to the presence of a polar axis along which local electric dipoles are ordered with dipolar interaction.…”

Section: Polar Metalsmentioning

confidence: 99%

“…[364] In non-centrosymmetric polar metals, it is inevitable that a diverse range of structural, electrical, magnetic, optical, and transport properties become spatially inhomogeneous due to the presence of a polar axis along which local electric dipoles are ordered with dipolar interaction. [334,353,354,364] For example, Puggioni and Rondinelli theoretically predicted that the thermoelectric behaviors of non-centrosymmetric ruthenate metals distinctly deviated from those of non-polar metallic ruthenates because of the anisotropic electronic band structures depending on the inversion-center-lifted polar axis, which opened a pathway to manipulate the transport properties in metals through symmetry engineering. [330] Thanks to the forefront study of the rational design of symmetryengineered functionalities in polar metals, considerable efforts have been made to experimentally realize the non-equilibrium non-centrosymmetric metallic phase in complex oxide thinfilm/superlattice heterostructures [225,329,332,333,336,339,347] and to systematically explore emergent physical phenomena [333] Copyright 2016, Nature Publishing Group, a division of Macmillan Publishers Limited.…”

Section: Polar Metalsmentioning

confidence: 99%

“…[ 325–355 ] In particular, the polar metallic state is not common in a solid composed of a single element, because delocalized charge carriers (producing electrical conductivity in a metal) effectively screen out local electric dipoles resulting in ill‐defined macroscopic polarization. [ 330,353,356 ] Note that the conventional ferroelectric materials (e.g., Pb(Zr,Ti)O 3 and BaTiO 3 ), where switchable macroscopic polarization is well defined with a long‐range ordering of electric dipole moments, are electrically insulating with no delocalized d orbital electron (i.e., 3 d 0 ) due to the fully occupied electronic band structures. [ 42,357,358 ] Historically, in solid‐state physics, two synthetic approaches have been largely implemented to artificially realize unconventional polar metallic states which do not exist in nature.…”

Section: Emerging Functionalities By Polar Perturbationsmentioning

confidence: 99%

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Polar Perturbations in Functional Oxide Heterostructures

Wang

Lee

et al. 2023

Adv Funct Materials

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Growth and characterization of metal‐oxide thin films foster successful development of oxide‐material‐integrated thin‐film devices represented by metal‐oxide‐semiconductor field‐effect transistors (MOSFET), drawing enormous technological and scientific interest for several decades. In recent years, functional oxide heterostructures have demonstrated remarkable achievements in modern technologies and provided deeper insights into condensed‐matter physics and materials science owing to their versatile tunability and selective amplification of the functionalities. One of the most critical aspects of their physical properties is the polar perturbation stemming from the ionic framework of an oxide. By engineering and exploiting the structural, electrical, magnetic, and optical characteristics through various routes, numerous perceptive studies have clearly shown how polar perturbations advance functionalities or drive exotic physical phenomena in complex oxide heterostructures. In this review, both intrinsic (engraved by thin‐film heteroepitaxy) and extrinsic (reversibly controllable defect‐mediated disorder and polar adsorbates) elements of polar perturbations, highlighting their abilities for the development of highly tunable functional properties are summarized. Scientifically, the recent approaches of polar perturbations render one to consolidate a prospect of atomic‐level manipulation of polar order in epitaxial oxide thin films. Technologically, this review also offers useful guidelines for rational design to heterogeneously integrated oxide‐based multi‐functional devices with high performances.

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Control of Polarity in Kagome‐NiAs Bismuthides

Gibson,

Wen,

Lin

et al. 2024

Angewandte Chemie

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A 2×2×1 superstructure of the P63/mmc NiAs structure is reported in which kagome nets are stabilized in the octahedral transition metal layers of the compounds Ni0.7Pd0.2Bi, Ni0.6Pt0.4Bi, and Mn0.99Pd0.01Bi. The ordered vacancies that yield the true hexagonal kagome motif lead to filling of trigonal bipyramidal interstitial sites with the transition metal in this family of “kagome‐NiAs” type materials. Further ordering of vacancies within these interstitial layers can be compositionally driven to simultaneously yield kagome‐connected layers and a net polarization along the c axes in Ni0.9Bi and Ni0.79Pd0.08Bi, which adopt Fmm2 symmetry. The polar and non‐polar materials exhibit different electronic transport behaviour, reflecting the tuneability of both structure and properties within the NiAs‐type bismuthide materials family.

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Polar metals taxonomy for materials classification and discovery

Cited by 17 publications

References 147 publications

Predictive Design of Hybrid Improper Ferroelectric Double Perovskite Oxides

Predictive Design of Hybrid Improper Ferroelectric Double Perovskite Oxides

Polar Perturbations in Functional Oxide Heterostructures

Control of Polarity in Kagome‐NiAs Bismuthides

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