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• W2008341313 startingPage "6217" @default.
• W2008341313 abstract "Atomistic simulation techniques have been used to study the thermal properties of perovskite-type LnGaO3 (Ln = La–Gd). A set of interatomic potentials describing interatomic interactions in these compounds was developed and tested over a wide temperature range through utilizing free energy minimization. The predicted dielectric constants, thermal expansion coefficients, phonon density of states and its projections, heat capacity and entropy, elastic moduli, Grüneisen parameters, surface energies for main crystallographic directions and Debye temperatures are in good agreement with the limited available experimental data. Perovskite-type LnGaO3 (Ln = La–Gd) compounds have been examined under conditions to which substrate materials are typically subjected. Only a narrow region in the phase diagram of LnGaO3 (Ln = La–Gd) and their solid solutions is recommended for use in substrate applications." @default.
• W2008341313 created "2016-06-24" @default.
• W2008341313 creator A5002086034 @default.
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• W2008341313 creator A5081283964 @default.
• W2008341313 creator A5085132506 @default.
• W2008341313 date "2005-09-15" @default.
• W2008341313 modified "2023-10-01" @default.
• W2008341313 title "Computational study of LnGaO₃(Ln = La–Gd) perovskites" @default.
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• W2008341313 doi "https://doi.org/10.1088/0953-8984/17/39/008" @default.
• W2008341313 hasPublicationYear "2005" @default.
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