Elastic and electronic properties and stability of SrThO3, SrZrO3 and ThO2 from first principles

Shein, I. R.; Shein, K. I.; Ivanovskiĭ, A. L.

doi:10.1016/j.jnucmat.2006.11.003

Cited by 58 publications

(29 citation statements)

References 48 publications

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“…8. The overall TDOS profiles are in good agreement with previous theoretical results [10]. It is clear from the figures that the density of states can be mainly divided into four parts.…”

Section: Electronic Propertiessupporting

confidence: 90%

“…The coefficients of linear thermal expansion [7] were also reported. Shein et al have calculated the electronic and elastic properties of SrThO 3 in the cubic phase [10], using the FPLAPW method within GGA approximation. Though there is some experimental and theoretical work on the compound, however any detailed data concerning the optical properties of SrThO 3 is probably not available in literature.…”

Section: Introductionmentioning

confidence: 99%

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Optoelectronic, Elastic and Thermal Properties of Cubic Perovskite-Type SrThO₃

et al. 2017

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The electronic structure, elastic, thermal and optical properties of the cubic strontium thorate SrThO3 are calculated using the full-potential linearized augmented plane wave method (FP-LAPW) based on the density functional theory with generalized gradient approximations GGA and local density approximation LDA. The modified Becke-Johnson potential (mBJ) is applied in electronic structure for calculating the energy gap. The obtained results are the Young modulus, shear modulus, the Poisson ratio, isotropic shear modulus, longitudinal, transverse and average sound velocities, the Zener anisotropy factor, the Kleinman parameter and the Debye temperature of the systems. All results are discussed and compared with the available experimental data.

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“…8. The overall TDOS profiles are in good agreement with previous theoretical results [10]. It is clear from the figures that the density of states can be mainly divided into four parts.…”

Section: Electronic Propertiessupporting

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Optoelectronic, Elastic and Thermal Properties of Cubic Perovskite-Type SrThO₃

et al. 2017

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“…Only recently, several theoretical studies have been carried out on the mechanical and electronic properties [31][32][33], phase transition behaviors [34,35], and elastic and optical properties [36] for ThO 2 . Our previous study has already proven that the thorium 5f states is no longer localized after electronic hybridizations, and density functional theory calculations are enough to produce correct descriptions for the ground-state properties of ThO 2 [35].…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic properties and structural stability of thorium dioxide

Lu¹,

Yang²,

P³

2012

J. Phys.: Condens. Matter

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Using density functional theory (DFT) calculations, we have systematically investigated the thermodynamic properties and structural stabilities of thorium dioxide (ThO2). Based on the calculated phonon dispersion curves, we calculate the thermal expansion coefficient, bulk modulus, and heat capacities at different temperatures for ThO2 under the quasi-harmonic approximation. All the results are in good agreement with corresponding experiments proving the validity of our methods. Our theoretical studies can help people more clearly understand the thermodynamic behaviors of ThO2 at different temperatures. In addition, we have also studied possible defect formations and diffusion behaviors of helium in ThO2, to discuss its structural stability. It is found that in intrinsic ThO2 without any Fermi energy shifts, the interstitial Th 4+ i defect other than oxygen or thorium vacancies, interstitial oxygen, and any kinds of Frenkel pairs, is most probable to form with an energy release of 1.74 eV. However, after upshifting the Fermi energy, the formation of the other defects also becomes possible. For helium diffusion, we find that only through the thorium vacancy can it happen with the small energy barrier of 0.52 eV. Otherwise, helium atoms can hardly incorporate or diffuse in ThO2. Our results indicate that people should prevent upshifts of the Fermi energy of ThO2 to avoid the formation of thorium vacancies and so as to prevent helium caused damages.

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“…Various properties such as melting temperature and strength can also be estimates indirectly from elastic constants [23]. It is possible to calculate the elastic constants from the slopes of the acoustic modes in the full phonon spectra [24,25]. Sound velocities correspond to the small wave behaviour of acoustic phonons.…”

Section: Methodsmentioning

confidence: 99%

A Theoretical Study of Structural, Electronic and Elastic Properties of the Antiperovskite SnNCa3

Al¹,

İyigör²

2018

SDÜ Fen Bil Enst Der

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Abstract:The structural, mechanical, electronic and phonon properties of antiperovskite SnNCa3 compound in the cubic phase were systematically investigated by means of the density functional theory. The computed lattice constants and bulk modulus are well in accordance with the literature. The mechanical stability of the compound was examined via obtained elastic constants. The results indicated that SnNCa3 antiperovskite compound is mechanically stable and brittle based on the Pugh`s criteria. The electronic band structure of the compound suggest that the material is metallic; the largest contribution to the conductivity are due to electrons of Sn-5p, N-2p and Ca-3d orbitals. In addition, phonon distribution curves and their corresponding density of states were obtained for the first time using the linear response approach by means of the density functional perturbation theory. The phonon properties investigation exhibited that SnNCa3 antiperovskite compound is dynamically stable.

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Elastic and electronic properties and stability of SrThO3, SrZrO3 and ThO2 from first principles

Cited by 58 publications

References 48 publications

Optoelectronic, Elastic and Thermal Properties of Cubic Perovskite-Type SrThO₃

Optoelectronic, Elastic and Thermal Properties of Cubic Perovskite-Type SrThO₃

Thermodynamic properties and structural stability of thorium dioxide

A Theoretical Study of Structural, Electronic and Elastic Properties of the Antiperovskite SnNCa3

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Elastic and electronic properties and stability of SrThO3, SrZrO3 and ThO2 from first principles

Cited by 58 publications

References 48 publications

Optoelectronic, Elastic and Thermal Properties of Cubic Perovskite-Type SrThO3

Optoelectronic, Elastic and Thermal Properties of Cubic Perovskite-Type SrThO3

Thermodynamic properties and structural stability of thorium dioxide

A Theoretical Study of Structural, Electronic and Elastic Properties of the Antiperovskite SnNCa3

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Product

Resources

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Optoelectronic, Elastic and Thermal Properties of Cubic Perovskite-Type SrThO₃

Optoelectronic, Elastic and Thermal Properties of Cubic Perovskite-Type SrThO₃