Ultra soft pseudo potential investigation of fundamental physical properties of CaXO3 (X=Sn and Hf) distorted perovskites: A reference study to the perfect perovskites

Cherrad, Djellal; Maouche, D.; Boudissa, M.; Reffas, M.; Louail, L.; Maamache, M.; Haddadi, K.; Medkour, Y.

doi:10.1016/j.physb.2013.08.002

Cited by 33 publications

(8 citation statements)

References 33 publications

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“…7 In this respect, as expected, the present computational setup, based on hybrid B3LYP calculations, is found to significantly improve over previous ab initio theoretical descriptions of the electronic structure of CaSnO 3 , at LDA and GGA level, which reported largely underestimated band gap values, in the range of 1.95-3.10 eV. 34,70,75 …”

Section: A Structural and Elastic Propertiessupporting

confidence: 76%

In silico infrared and Raman spectroscopy under pressure: The case of CaSnO3 perovskite

Maul

Erba

Santos

et al. 2015

The Journal of Chemical Physics

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The CaSnO3 perovskite is investigated under geochemical pressure, up to 25 GPa, by means of periodic ab initio calculations performed at B3LYP level with local Gaussian-type orbital basis sets. Structural, elastic, and spectroscopic (phonon wave-numbers, infrared and Raman intensities) properties are fully characterized and discussed. The evolution of the Raman spectrum of CaSnO3 under pressure is reported to remarkably agree with a recent experimental determination [J. Kung, Y. J. Lin, and C. M. Lin, J. Chem. Phys. 135, 224507 (2011)] as regards both wave-number shifts and intensity changes. All phonon modes are symmetry-labeled and bands assigned. The single-crystal total spectrum is symmetry-decomposed into the six directional spectra related to the components of the polarizability tensor. The infrared spectrum at increasing pressure is reported for the first time and its main features discussed. All calculations are performed using the Crystal14 program, taking advantage of the new implementation of analytical infrared and Raman intensities for crystalline materials.

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Section: A Structural and Elastic Propertiessupporting

confidence: 76%

In silico infrared and Raman spectroscopy under pressure: The case of CaSnO3 perovskite

Maul

Erba

Santos

et al. 2015

The Journal of Chemical Physics

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“…At ambient conditions, CaSnO 3 exhibits a orthorhombic GdFeO 3 -type perovskite structure belonging to the P bnm space group, which is expected to be stable up to pressures of about 40 GPa and temperatures of about 2000 K [25]. Other phases have been reported (ilmenite-like, hexagonal, rhombohedral, tetragonal and cubic) [26][27][28][29], the orthorhombic one remaining the most studied [30][31][32][33][34][35][36][37][38]. Many fundamental properties of this material, however, still have to be reliably determined, which is the case of its thermal properties (its thermal structural and elastic features, its thermodynamic behavior, etc.).…”

Section: Introductionmentioning

confidence: 99%

Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations

2016

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Structural, elastic and thermodynamic properties of the orthorhombic CaSnO 3 perovskite are theoretically investigated at the ab initio level as a function of temperature and pressure. Harmonic and quasiharmonic lattice dynamical calculations are performed with the Crystal program, by explicitly accounting for thermal expansion effects and by exploring the effect of several DFT functionals. The anisotropic, directional elastic response of the system is characterized up to 20 GPa of pressure. The thermal lattice expansion and elastic bulk modulus are described at simultaneous temperatures up to 2000 K and pressures up to 20 GPa. The Gibbs free energy of formation of CaSnO 3 from CaO and SnO 2 as a function of temperature is also addressed by means of fully-converged phonon dispersion calculations on the three systems.

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“…Because the γ-M 2 ON 2 crystal deviates slightly from an ideal cubic system, the dielectric constant has different x, y, and z components, parallel to a , b , and c axes, respectively. The anisotropy related to this can be evaluated by calculating a ratio called the “static optical anisotropy” ( A opt ) 34 , 35 using eq 5 where the subscript "d" refers to directions x , y , or z axes and the superscript “poly” refers to the “polycrystalline” static dielectric constant and refractive index, which can be calculated with the following equation where the dielectric constant variable ϵ r should be changed to n for the polycrystalline refractive index.…”

Section: Resultsmentioning

confidence: 99%

Investigating Electronic, Optical, and Phononic Properties of Bulk γ-M₂ON₂ and β-M₇O₈N₄ (M = Hf and Zr) Insulators Using Density Functional Theory

et al. 2022

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Hafnium and zirconium oxynitrides have similar properties, yet a consolidated investigation of their intrinsic properties has not been carried out. In this paper, we perform first-principles density functional theory calculations of γ- and β-phase hafnium and zirconium oxynitrides, which show that the γ-M 2 ON 2 (M = Hf and Zr) is an indirect band-gap ( E g ) insulator, while the β-M 7 O 8 N 4 has a “pseudo-direct” type of E g . β-phase has higher E g than γ-phase, with concomitant disappearance of the conduction band tail. Optical properties in γ-M 2 ON 2 show that the anisotropy is negligible, and the optical constant values are in the range of other superhard materials. Phonon calculations present peculiar characteristics such as a small phonon band gap in γ-Hf 2 ON 2 and imaginary phonon frequencies in β-phases relating to lattice instability. The phononic properties are unfavorable for their potential use as an absorber material of the hot carrier solar cell—an emerging photovoltaic concept.

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Ultra soft pseudo potential investigation of fundamental physical properties of CaXO3 (X=Sn and Hf) distorted perovskites: A reference study to the perfect perovskites

Cited by 33 publications

References 33 publications

In silico infrared and Raman spectroscopy under pressure: The case of CaSnO3 perovskite

In silico infrared and Raman spectroscopy under pressure: The case of CaSnO3 perovskite

Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations

Investigating Electronic, Optical, and Phononic Properties of Bulk γ-M₂ON₂ and β-M₇O₈N₄ (M = Hf and Zr) Insulators Using Density Functional Theory

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Ultra soft pseudo potential investigation of fundamental physical properties of CaXO3 (X=Sn and Hf) distorted perovskites: A reference study to the perfect perovskites

Cited by 33 publications

References 33 publications

In silico infrared and Raman spectroscopy under pressure: The case of CaSnO3 perovskite

In silico infrared and Raman spectroscopy under pressure: The case of CaSnO3 perovskite

Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations

Investigating Electronic, Optical, and Phononic Properties of Bulk γ-M2ON2 and β-M7O8N4 (M = Hf and Zr) Insulators Using Density Functional Theory

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Investigating Electronic, Optical, and Phononic Properties of Bulk γ-M₂ON₂ and β-M₇O₈N₄ (M = Hf and Zr) Insulators Using Density Functional Theory