Electronic structure, chemical bonding and elastic properties of the first thorium‐containing nitride perovskite TaThN<sub>3</sub>

Bannikov, V. V.; Shein, I. R.; Ivanovskiĭ, A. L.

doi:10.1002/pssr.200600116

Cited by 254 publications

(94 citation statements)

References 12 publications

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“…The value of Poisson's ratio is indicative of the degree of directionality of the covalent bonds. The value of the Poisson's ratio is small ( υ =0.1) for covalent materials, whereas for ionic materials a typical value of υ is 0.25 [29]. The calculated Poisson's ratios are approx.…”

Section: Elastic Propertiesmentioning

confidence: 83%

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Mechanical, electronic, and optical properties of the A₄B₆ layered ferroelectrics: ab initio calculation

Koç

Sımsek

Palaz

et al. 2015

Phys. Status Solidi C

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We have performed a first principles study of the structural, elastic and electronic properties of orthorhombic SnS and GeS compounds using the density functional theory within the local density approximation. The second‐order elastic constants have been calculated, and the other related quantities such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocities, Debye temperature, and hardness have also been estimated in the present work. All of the calculated modulus and Poisson's ratio for SnS were less than the same parameters for GeS. Our calculations have discovered the large anisotropy of elastic parameters in the (100) and (010)‐planes for both compounds. The band structures of orthorhombic SnS and GeS have been calculated along high symmetry directions in the first Brillouin zone (BZ). The calculation results for the band gap of Sn(Ge)S gave Eg = 0.256 eV (0.852 eV) and has an indirect character for an interband transition. The real and imaginary parts of dielectric functions and (by using these results) the optical constant such as energy‐loss function, the effective number of valance electrons and the effective optical dielectric constant were calculated. All of the principal features and singularities of the dielectric functions for both compounds were found in the energy region between 2 eV and 20 eV. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Section: Elastic Propertiesmentioning

confidence: 83%

“…From Table 4, it can be seen that SnS and GeS exhibit larger anisotropy in the {100} and {010} planes and these compounds exhibit almost isotropic properties for the {001} plane according to other planes. Another way of measuring the elastic anisotropy is given by the percentage of anisotropy in the compression and shear [29,30,32].…”

Section: Elastic Propertiesmentioning

confidence: 99%

Mechanical, electronic, and optical properties of the A₄B₆ layered ferroelectrics: ab initio calculation

Koç

Sımsek

Palaz

et al. 2015

Phys. Status Solidi C

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“…The value of the Poisson's ratio is small (υ =0.1) for covalent materials, whereas for ionic materials a typical value of υ is 0.25 [61]. The calculated Poisson's ratios of SIESTA and VASP are approx.…”

Section: Elastic Propertiesmentioning

confidence: 86%

Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations

et al. 2014

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The structural, mechanical, electronic, and optical properties of orthorhombic Bi 2 S 3 and Bi 2 Se 3 compounds have been investigated by means of first principles calculations. The calculated lattice parameters and internal coordinates are in very good agreement with the experimental findings. The elastic constants are obtained, then the secondary results such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio, anisotropy factor, and Debye temperature of polycrystalline aggregates are derived, and the relevant mechanical properties are also discussed. Furthermore, the band structures and optical properties such as real and imaginary parts of dielectric functions, energy-loss function, the effective number of valance electrons, and the effective optical dielectric constant have been computed. We also calculated some nonlinearities for Bi 2 S 3 and Bi 2 Se 3 (tensors of elasto-optical coefficients) under pressure.

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“…Poisson's ratio v value is lower than 0.1 for covalent materials. The typical v value of ionic materials is 0.25 [26]. Poisson's ratio of a material can act flexibly for v>1/3 and it can act in a brittle way for v<1/3 [27].…”

Section: Elastic Propertiesmentioning

confidence: 99%

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law

Gültekin¹,

Pashaei²,

Khan³

et al. 2015

Int. J. CMEM

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Structural, optical and electronic properties and elastic constants of Be 1-x Zn x S alloys have been studied by employing the commercial code Castep based on density functional theory. The generalized gradient approximation and local density approximation were utilized as exchange correlation. Using elastic constants for compounds, bulk modulus, band gap, Fermi energy and Kramers-Kronig relations, dielectric constants and the refractive index have been found through calculations. Apart from these, X-ray measurements revealed elastic constants and Vegard's law. It is seen that results obtained from theory and experiments are all in agreement.

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Electronic structure, chemical bonding and elastic properties of the first thorium‐containing nitride perovskite TaThN₃

Cited by 254 publications

References 12 publications

Mechanical, electronic, and optical properties of the A₄B₆ layered ferroelectrics: ab initio calculation

Mechanical, electronic, and optical properties of the A₄B₆ layered ferroelectrics: ab initio calculation

Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law

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Electronic structure, chemical bonding and elastic properties of the first thorium‐containing nitride perovskite TaThN3

Cited by 254 publications

References 12 publications

Mechanical, electronic, and optical properties of the A4B6 layered ferroelectrics: ab initio calculation

Mechanical, electronic, and optical properties of the A4B6 layered ferroelectrics: ab initio calculation

Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be1–XZnXS alloys depending on vegard’s law

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Product

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Electronic structure, chemical bonding and elastic properties of the first thorium‐containing nitride perovskite TaThN₃

Mechanical, electronic, and optical properties of the A₄B₆ layered ferroelectrics: ab initio calculation

Mechanical, electronic, and optical properties of the A₄B₆ layered ferroelectrics: ab initio calculation

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law