First-Principles Theoretical Explanation of Incommensurate Behavior in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Rb</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Zn<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cl</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:m

Katkanant, V.; Edwardson, P. J.; Hardy, J. R.; Boyer, L. L.

doi:10.1103/physrevlett.57.2033

Cited by 39 publications

(11 citation statements)

References 16 publications

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“…It was from earlier, similar calculations on isomorphous RbZnC14, that the "latent symmetry" concept (Katkanant et al, 1986;1989) first emerged, and it was the &'cross-sections that provided the key. In Fig.…”

Section: Geometry and "Latent Symmetry"mentioning

confidence: 94%

“…Historically, this type of system was the earliest that we studied, in an attempt to develop a first-principles understanding of the dynamics and statics of K2Se04 and isomorphous A2BX4 compounds (Katkanant et al, 1986;1989), which were the first systems for which incommensurate behavior in wideband-gap insulators was seriously studied (Cummins, 1990). Most notably, neutron scattering data on K2Se04 (Iizumi et al, 1977) seemed to show clear "soft mode" behavior for the incommensurate phase transition in that system.…”

Section: Geometry and "Latent Symmetry"mentioning

confidence: 97%

“…These are very informative in that, not merely are the most unstable modes at an apparently arbitrary value This behavior is a direct consequence of the structural novelty, as expressed through the indeterminacy of the basis vectors, which ensures that the turning point in any specific branch will occur at the i j vector that best accommodates the BXZ-chain's rotational instability about a' and g: this will vary somewhat between branches. For this imperfect symmetry, which is clearly the analog of the zone boundary symmetry of the chains, were their octahedra unrotated about c' and their edges in the &plane aligned with a' or b', we have coined the term "latent symmetry" (Katkanant et al, 1986).…”

Section: Geometry and "Latent Symmetry"mentioning

confidence: 99%

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Structural phase transitions in ionic molecular solids

Hardy

1998

Phase Transitions

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An overview is presented of our studies on the nature of structural instabilities in relatively complex ionic solids. These are based on parameter-free interionic potentials based on the Gordon-Kim modified electron gas formalism extended to molecular ions.We describe the manner in which there emerge from these studies quite general concepts of "size" and "shape" as structural determinants. In particular, we discuss how these, and the approximate symmetries that they can produce, can provide a relatively simple structure-based explanation of the origins of incommensurate phases in these systems. However, we also emphasize that the existence of such symmetries does nol guarantee an incommensurate phase. This can only be realized if long-range correlations are sufficiently strong to overcome random local disordering. Thus, either the molecular units are partially linked and/or there exist long-range Coulomb interactions between individual units.

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Section: Geometry and "Latent Symmetry"mentioning

confidence: 94%

Section: Geometry and "Latent Symmetry"mentioning

confidence: 97%

Section: Geometry and "Latent Symmetry"mentioning

confidence: 99%

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Structural phase transitions in ionic molecular solids

Hardy

1998

Phase Transitions

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“…HARDY AND J. FLOCKEN the nearest neighbor bonds (Katkanant, et al, 1986). Clearly, these are uniformly very open.…”

Section: I14mentioning

confidence: 98%

Vibronic origins of highT_c

Hardy¹,

Flocken²

1990

Phase Transitions

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“…Below the temperature 74 K, the crystal symmetry becomes monoclinic. Structural and dielectric properties of the crystal were extensively studied in the temperature range of the commensurate-incommensurate transition [2][3][4][5][6].…”

Section: Introductionmentioning

confidence: 99%