Anharmonicity-induced phonon hardening and phonon transport enhancement in crystalline perovskite
We investigated the effects of cubic and quartic anharmonicity on lattice dynamics and
thermal transport in highly anharmonic BaZrO 3 crystal over a wide temperature range (300 …
thermal transport in highly anharmonic BaZrO 3 crystal over a wide temperature range (300 …
Structural and optical properties of CaTiO3 perovskite-based materials obtained by microwave-assisted hydrothermal synthesis: An experimental and theoretical …
CaTiO3 powders were synthesized using both a polymeric precursor method (CTref) and a
microwave-assisted hydrothermal (CTHTMW) method in order to compare the chemical and …
microwave-assisted hydrothermal (CTHTMW) method in order to compare the chemical and …
Emergent interface vibrational structure of oxide superlattices
As the length scales of materials decrease, the heterogeneities associated with interfaces
become almost as important as the surrounding materials. This has led to extensive studies …
become almost as important as the surrounding materials. This has led to extensive studies …
Structural, elastic and lattice dynamical properties of the alkali metal tellurides: First-principles study
We report a detailed first-principles density functional calculations to understand the
systematic trends for crystal structure, elastic and lattice dynamical properties of the anti …
systematic trends for crystal structure, elastic and lattice dynamical properties of the anti …
Infrared reflectance spectrum of BN calculated from first principles
Using the linear response theory, vibrational and dielectric properties are calculated for c-
BN, w-BN and h-BN. Calculations of the zone-center optical-mode frequencies (including LO …
BN, w-BN and h-BN. Calculations of the zone-center optical-mode frequencies (including LO …
Strain-induced ferroelectricity in orthorhombic from first principles
CJ Eklund, CJ Fennie, KM Rabe - Physical Review B—Condensed Matter and …, 2009 - APS
First-principles calculations are used to investigate the effects of the epitaxial strain on the
structure of the perovskite oxide CaTiO 3. At 1.5% tensile strain, we find an epitaxial …
structure of the perovskite oxide CaTiO 3. At 1.5% tensile strain, we find an epitaxial …
Local symmetry breaking and spin–phonon coupling in SmCrO3 orthochromite
Raman scattering and infrared reflectivity performed on polycrystalline SmCrO 3 support
strong influence of the antiferromagnetic order on phonon modes. Both measurements show …
strong influence of the antiferromagnetic order on phonon modes. Both measurements show …
High-pressure investigation of up to 60 GPa using x-ray diffraction and Raman spectroscopy
In this work, we investigate calcium titanate [CaTiO 3 (CTO)] using x-ray diffraction and
Raman spectroscopy up to 60 GPa and 55 GPa, respectively. Both experiments show that …
Raman spectroscopy up to 60 GPa and 55 GPa, respectively. Both experiments show that …
Phenomenological thermodynamic potential for CaTiO single crystals
The antiferrodistortive (AFD) structural transitions of calcium titanate (CaTiO 3) at ambient
pressure have been extensively studied during the last few years. It has been found that …
pressure have been extensively studied during the last few years. It has been found that …
Polarized Raman, infrared and dielectric spectra of lead-free K0. 5Na0. 5NbO3 piezoelectric system: insights from ab-initio theoretical and experimental studies
Abstract The K 0.5 Na 0.5 NbO 3 (KNN) system has emerged as one of the most promising
lead-free piezoelectric over the years. In this work, we perform a comprehensive …
lead-free piezoelectric over the years. In this work, we perform a comprehensive …