Thermal and mechanical properties of SrHfO3

Yamanaka, Shinşuke; Maekawa, Takuji; Muta, Hiroaki; Matsuda, Tsuneo; Kobayashi, Shinichi; Kurosaki, Ken

doi:10.1016/j.jallcom.2004.03.113

Cited by 61 publications

(29 citation statements)

References 29 publications

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“…To the best of our knowledge, the bulk modulus of cubic SrHfO 3 is not available in experiment, except the one for orthorhombic SrHfO 3 (146.6 GPa) [1,2]. In our calculations, the predicted lattice constant of cubic SrHfO 3 is 0 4 057 Å a = .…”

Section: Resultsmentioning

confidence: 78%

“…1 Introduction SrHfO 3 , belonging to ABO 3 perovskite oxides family with a high melting temperature (3200 K) [1,2], has been well known for a long time [3]. A number of ABO 3 oxides that adopt the orthorhombic Pnma type perovskite structure under ambient conditions undergo structural transitions to the perfect cubic perovskite structure at elevated temperatures [4,5].…”

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confidence: 99%

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Elasticity, electronic structure, and dielectric property of cubic SrHfO₃ from first‐principles

Hou

2008

Physica Status Solidi (b)

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Recently, SrHfO3 compound was proposed as a potential gate dielectric to fabricate metal–oxide–semiconductor field‐effect transistors (MOSFET) with equivalent oxide thickness (EOT) below 1 nm. Here we report the elasticity, electronic structure, and dielectric property of cubic SrHfO3 from first‐principle study based on the plane‐wave pseudopotential method within the local density approximation (LDA). The independent elastic constants of cubic SrHfO3 are derived from the derivative of total energy as a function of lattice strain. The elastic modulus is predicted from Voight‐Hill bounds. The Born effective charges, electronic dielectric tensors, long wavelength phonon frequencies, and LO–TO splitting of cubic SrHfO3 are computed by linear response with density functional perturbation theory (DFPT). The calculated lattice constant and bulk modulus of cubic SrHfO3 are in good agreement with the available experimental data and other theoretical results. Our results show cubic SrHfO3 is a ductile insulator with an indirect band gap of 3.74 eV (LDA value) and electric dielectric tensor of 4.43, Hf 5d states and O 2p states exhibit a strong hybridization, and cubic SrHfO3 can be mechanically stable. In addition, the phonon frequency of ‘soft mode' at zone‐center also agrees well with previous theoretical value. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Section: Resultsmentioning

confidence: 78%

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confidence: 99%

Elasticity, electronic structure, and dielectric property of cubic SrHfO₃ from first‐principles

Hou

2008

Physica Status Solidi (b)

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“…They show iterative phase transitions with temperature, which is analogous to CaTiO 3 and SrZrO 3 [4,5]. Thermal properties of SrHfO 3 , such as heat capacity, thermal diffusivity and thermal expansion, were experimentally measured by Yamanaka and co-workers using polycrystalline samples [6,7]. Recently, Vali [8] reported structure and energetics of polymorphs and phonon dispersion of the cubic phase of SrHfO 3 by first-principles calculations.…”

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confidence: 99%

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

Murata¹,

Yamamoto

Moriwake

et al. 2009

Physica Status Solidi (b)

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First‐principles lattice dynamics calculations are systematically made on four polymorphs of SrHfO3. The hierarchy of the total energy at the ground state is Pm$ \bar 3 $m > I4/mcm > Cmcm > Pnma, which agrees with the sequence of iterative transitions with temperature as reported by experiments. Three structures, Pm$ \bar 3 $m, I4/mcm and Cmcm, are found to be dynamically unstable at the ground state. A soft mode of phonons appears in I4/mcm and Cmcm at the Γ‐point. The atomic displacements for the soft mode are analogous to those of the R25 mode of Pm$ \bar 3 $m, 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. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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“…Oxide thin film devices such as dielectrics, ferroelectrics, 19 magnetics and resistance memories typically contain at least 20 one functionally active layer resting on a bottom electrode 21 layer, which is in turn supported on a substrate [1]. In these 22 multilayer heterostructures, it is important to maintain flat- 23 ness in every layer.…”

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confidence: 99%

“…wise, the critical condition for cross-hatch formation is 65 expressed in terms of critical glide force (on dislocation), 66 which also scales with the thickness and strain [15] (pseudocubic a = 0.3830 nm) [19] to reach an estimated ten-87 sile mismatch of 2.79%; this composition will be referred to 88 as LAO. Likewise, we used a solid solution of 94.5 at.% 89 CaZrO 3 and 5.5 at.% SrRuO 3 (pseudocubic a = 0.3930 90 nm) [20] to reach an estimated compressive mismatch of 91 2.57%; this composition will be referred to as CZO.…”

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confidence: 99%

Control of strain relaxation in tensile and compressive oxide thin films

Wang¹,

Kim²,

Chen³

2008

Acta Materialia

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Tensile and compressive solid-solution thin films based on LaAlO 3 and CaZrO 3 compositions were grown on perovskite oxide substrates using pulsed laser deposition to study growth mode transitions and strain relaxation. A buried layer of SrRuO 3 between the thin film and the SrTiO 3 substrate was also introduced to provide an auxiliary embedded strain gauge, which helps identify the critical conditions for the onset of catastrophic strain relaxation events -cracking and dislocation cascades. The results are compared with theoretical predictions to provide guidelines on some general deposition conditions that may be used to obtain smooth, crystalline and defect-free thin films of interest to perovskite-based heterostructures. Tensile and compressive solid-solution thin films based on LaAlO 3 and CaZrO 3 compositions were grown on perovskite oxide 9 substrates using pulsed laser deposition to study growth mode transitions and strain relaxation. A buried layer of SrRuO 3 between 10 the thin film and the SrTiO 3 substrate was also introduced to provide an auxiliary embedded strain gauge, which helps identify the critical 11 conditions for the onset of catastrophic strain relaxation events -cracking and dislocation cascades. The results are compared with 12 theoretical predictions to provide guidelines on some general deposition conditions that may be used to obtain smooth, crystalline 13 and defect-free thin films of interest to perovskite-based heterostructures.

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Thermal and mechanical properties of SrHfO3

Cited by 61 publications

References 29 publications

Elasticity, electronic structure, and dielectric property of cubic SrHfO₃ from first‐principles

Elasticity, electronic structure, and dielectric property of cubic SrHfO₃ from first‐principles

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

Control of strain relaxation in tensile and compressive oxide thin films

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Thermal and mechanical properties of SrHfO3

Cited by 61 publications

References 29 publications

Elasticity, electronic structure, and dielectric property of cubic SrHfO3 from first‐principles

Elasticity, electronic structure, and dielectric property of cubic SrHfO3 from first‐principles

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

Control of strain relaxation in tensile and compressive oxide thin films

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Product

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Elasticity, electronic structure, and dielectric property of cubic SrHfO₃ from first‐principles

Elasticity, electronic structure, and dielectric property of cubic SrHfO₃ from first‐principles

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