Lattice dynamics and thermal properties of SrHfO3 by first-principles calculations

Hidenobu Murata, Tomoyuki Yamamoto, Hiroki Moriwake, Isao Tanaka

    Research output: Contribution to journalArticle

    6 Citations (Scopus)

    Abstract

    First-principles lattice dynamics calculations are systematically made on four polymorphs of SrHfO3. The hierarchy of the total energy at the ground state is Pm3m > I4/mcm > Cmcm > Pnma, which agrees with the sequence of iterative transitions with temperature as reported by experiments. Three structures, Pm3m, I4/mcm and Cmcm, are found to be dynamically unstable at the ground state. A soft mode of phonons appears in I4/mcm and Cmcm at the Γ-point. The atomic displacements for the soft mode are analogous to those of the R25 mode of Pm3m, which is related to the rotation of the HfO6 octahedron. Pnma phase shows lowest energy and it is the only dynamically stable structure among the four phases. The volume expansion coefficient, bulk modulus and heat capacity are computed within quasi-harmonic approximations using the vibrational density of states. They are compared to experimental data.

    Original languageEnglish
    Pages (from-to)1628-1633
    Number of pages6
    JournalPhysica Status Solidi (B) Basic Research
    Volume246
    Issue number7
    DOIs
    Publication statusPublished - 2009 Jul

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    Lattice vibrations
    dynamic characteristics
    Ground state
    Thermodynamic properties
    thermodynamic properties
    Phonons
    Polymorphism
    Specific heat
    ground state
    Elastic moduli
    bulk modulus
    hierarchies
    phonons
    specific heat
    harmonics
    expansion
    energy
    Experiments
    coefficients
    approximation

    ASJC Scopus subject areas

    • Condensed Matter Physics
    • Electronic, Optical and Magnetic Materials

    Cite this

    Lattice dynamics and thermal properties of SrHfO3 by first-principles calculations. / Murata, Hidenobu; Yamamoto, Tomoyuki; Moriwake, Hiroki; Tanaka, Isao.

    In: Physica Status Solidi (B) Basic Research, Vol. 246, No. 7, 07.2009, p. 1628-1633.

    Research output: Contribution to journalArticle

    Murata, Hidenobu ; Yamamoto, Tomoyuki ; Moriwake, Hiroki ; Tanaka, Isao. / Lattice dynamics and thermal properties of SrHfO3 by first-principles calculations. In: Physica Status Solidi (B) Basic Research. 2009 ; Vol. 246, No. 7. pp. 1628-1633.
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