First principles calculations of structural, elastic and electronic properties of XO2 (X=Zr, Hf and Th) in fluorite phase

Terki, R.; Feraoun, H.; Bertrand, Ghislaine; Aourag, H.

doi:10.1016/j.commatsci.2004.12.059

Cited by 61 publications

(23 citation statements)

References 2 publications

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“…For the hightemperature cubic phases of HfO 2 and ZrO 2 , the elastic constants have been calculated and they are practically identical for the two compounds. 38 The …”

Section: Sound Velocities In Hafnia Determined By Lwrsmentioning

confidence: 99%

Low wavenumber Raman scattering of nanoparticles and nanocomposite materials

Ivanda

Furić

Musić

et al. 2007

J Raman Spectroscopy

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Low wavenumber Raman scattering of the acoustic vibrational modes of nanoparticles was used for the determination of the size distribution of free dielectric and semiconductor nanoparticles and of nanoparticles embedded in matrices. The theoretical background as well as the experimental results for the free noninteracting nanoparticles and for the nanoparticles in strong interaction with a surrounding matrix is described. The approach is based on a 1/n dependence of the Raman light-to-vibration coupling coefficient and on the fact that each nanocrystallite of diameter D vibrates with its eigenfrequency n ∼ 1/D. The model calculation considers the inhomogeneous broadening due to contribution from the particles of different sizes, and homogeneous broadening due to interaction of particles with the matrix. The comparison of the calculated and experimental low wavenumber Raman spectra are presented for SnO 2 , TiO 2 and CdS free nanoparticles and TiO 2 , CdS x Se 1−x and HfO 2 nanoparticles embedded in a glass matrix. The particle-size distributions determined by Raman scattering were compared to those found by TEM measurements. Raman spectroscopy proved to be a simple, fast and reliable method for size-distribution measurements. By an inverse procedure, starting from the Raman spectra and known particle-size distribution, a new method for the determination of the mean sound velocities of longitudinal and transverse phonons of nanoparticles is described.

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“…For the hightemperature cubic phases of HfO 2 and ZrO 2 , the elastic constants have been calculated and they are practically identical for the two compounds. 38 The …”

Section: Sound Velocities In Hafnia Determined By Lwrsmentioning

confidence: 99%

Low wavenumber Raman scattering of nanoparticles and nanocomposite materials

Ivanda

Furić

Musić

et al. 2007

J Raman Spectroscopy

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“…Status Solidi B 248, No. 4 (2011) 953 Table 2 The calculated results of elastic constants, the bulk, shear and Young modulus, Poisson coefficient, the shear, compressional and average sound velocity, Debye temperature and B X /G X at the applied pressure, and the theoretical [13,14] and experimental [23] values at 0 GPa are presented.…”

Section: Effective Massesmentioning

confidence: 99%

“…Table 2 shows the elastic constant values at the applied pressure. For the sake of comparison, the theoretical [13,14] and experimental [23] values at 0 GPa are presented. The agreement with previous results is excellent.…”

Section: Effective Massesmentioning

confidence: 99%

“…GGA-PW91 LDA [13] previous [14] experiment [23] Based on the calculated elastic constants, we can obtain the values for the shear (y s ), compressional wave velocity (y p ) and the average sound velocity (y m ) which are determined [12] as follows:…”

Section: Original Papermentioning

confidence: 99%

“…[11,12]. The elastic properties of HfO 2 polymorphs have been calculated by first-principles without additional pressure [8,10,13,14]. However, the application of pressures to HfO 2 to study the pressure dependence of the elastic properties was not taken into account, although they are important to many practical applications related to the mechanical and thermo-acoustic properties such as load deflection, internal strain, fracture toughness and so on.…”

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confidence: 99%

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Electronic structure, effective masses, mechanical and thermo‐acoustic properties of cubic HfO₂ under pressure

Liu

Feng

et al. 2010

Physica Status Solidi (b)

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Electronic structure, effective masses, mechanical and thermoacoustic properties of cubic HfO 2 at applied hydrostatic pressure up to 50 GPa have been investigated using the planewave ultrasoft pseudopotential technique based on the firstprinciples density-functional theory (DFT). The calculated ground-state properties are in good agreement with previous data, and the band gaps increase versus pressure. The valenceand conduction-band effective masses for the first time have been theoretically predicted under different pressures, and the calculated carrier effective masses are shown to be anisotropic. The three independent elastic constants C 11 , C 12 and C 44 for cubic HfO 2 have been calculated at zero pressure and high pressure. Using the Voigt, Reuss and Hill theory, the bulk, shear and Young's moduli and Poisson coefficients have been obtained at the applied pressure. From the obtained elastic constants, the acoustic velocity and Debye temperature Q D have been estimated versus pressure. The results obtained at 0 GPa are consistent with the previous data.

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Sensitized Emission from Lanthanide‐Doped Nanoparticles Embedded in a Semiconductor Sol–Gel Thin Film

2007

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In(2)O(3) sol-gel thin films made with LaF(3):Ln(3+) (Ln=Er, Nd, and Eu) nanoparticles were prepared and showed sensitized emission of the lanthanide ions after In(2)O(3) matrix excitation. The excitation spectra showed an In(2)O(3) absorption band in addition to the excitation peaks of the lanthanide ions, clearly demonstrating that there is energy transfer from the In(2)O(3) matrix to Ln(3+) (Er(3+), Nd(3+), and Eu(3+)). Similarly, HfO(2) and ZrO(2) sol-gel thin films made with LaF(3):Ln(3+) nanoparticles also showed energy transfer from the semiconductor matrix to the lanthanide ions.

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First principles calculations of structural, elastic and electronic properties of XO2 (X=Zr, Hf and Th) in fluorite phase

Cited by 61 publications

References 2 publications

Low wavenumber Raman scattering of nanoparticles and nanocomposite materials

Low wavenumber Raman scattering of nanoparticles and nanocomposite materials

Electronic structure, effective masses, mechanical and thermo‐acoustic properties of cubic HfO₂ under pressure

Sensitized Emission from Lanthanide‐Doped Nanoparticles Embedded in a Semiconductor Sol–Gel Thin Film

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First principles calculations of structural, elastic and electronic properties of XO2 (X=Zr, Hf and Th) in fluorite phase

Cited by 61 publications

References 2 publications

Low wavenumber Raman scattering of nanoparticles and nanocomposite materials

Low wavenumber Raman scattering of nanoparticles and nanocomposite materials

Electronic structure, effective masses, mechanical and thermo‐acoustic properties of cubic HfO2 under pressure

Sensitized Emission from Lanthanide‐Doped Nanoparticles Embedded in a Semiconductor Sol–Gel Thin Film

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Electronic structure, effective masses, mechanical and thermo‐acoustic properties of cubic HfO₂ under pressure