First-principles prediction of the structural, elastic, thermodynamic, electronic and optical properties of Li4Sr3Ge2N6 quaternary nitride

Boudrifa, O.; Bouhemadou, A.; Guechi, N.; Bin‐Omran, S.; Kée, D. De; Khenata, R.

doi:10.1016/j.jallcom.2014.08.143

Cited by 25 publications

(8 citation statements)

References 40 publications

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“…[32]. The isotropic Young's modulus E, which measures the stress strain ratio in the case of tensile forces, and the Poisson's ratio n, which is defined as the negative value of lateral (or transverse) strain to the longitudinal strain under uniaxial stress [33], can be calculated from B and G using the following formulas [34]: Fig. 2.…”

Section: Elastic Propertiesmentioning

confidence: 99%

Structural, elastic, electronic and optical properties of KAl Q 2 ( Q = Se, Te): A DFT study

Benmakhlouf

Bentabet

Bouhemadou

et al. 2015

Solid State Sciences

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Section: Elastic Propertiesmentioning

confidence: 99%

Structural, elastic, electronic and optical properties of KAl Q 2 ( Q = Se, Te): A DFT study

Benmakhlouf

Bentabet

Bouhemadou

et al. 2015

Solid State Sciences

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“…In addition, predicting good elastic and thermodynamic properties of materials is a necessary demand for present-day solid state science and industry. In particular, these properties at high pressure and temperature are important for the development of modern technologies [1][2][3][4][5].…”

Section: Introductionmentioning

confidence: 99%

Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

Güler

2017

Crystals

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Abstract:We report for the first time the application of a mixed-type interatomic potential to determine the high-pressure elastic, mechanical, and phonon properties of wurtzite zinc sulfide (WZ-ZnS) with geometry optimization calculations under pressures up to 12 GPa. Pressure dependency of typical elastic constants, bulk, shear, and Young moduli, both longitudinal and shear wave elastic wave velocities, stability, as well as phonon dispersions and corresponding phonon density of states of WZ-ZnS were surveyed. Our results for the ground state elastic and mechanical quantities of WZ-ZnS are about experiments and better than those of some published theoretical data. Obtained phonon-related results are also satisfactory when compared with experiments and other theoretical findings.

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“…On the other hand, only a small number of nitridogermanates has been discovered so far and their physical properties were only rarely investigated. However, recent calculations predicted promising optical and electronic properties for several nitridogermanates as well , . Since these nitrides are thermally less stable than nitridosilicates, conventional high‐temperature approaches are not applicable for their syntheses.…”

Section: Introductionmentioning

confidence: 99%

Ammonothermal Synthesis and Crystal Structure of the Nitridoalumogermanate Ca_1–xLi_xAl_1–xGe_1+xN₃ (x ≈ 0.2)

2018

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The new nitridoalumogermanate Ca 1-x Li x Al 1-x -Ge 1+x N 3 (x ≈ 0.2) was synthesized from supercritical ammonia at 925 K and 185 MPa starting from the intermetallic precursor Ca 3 Al 2 Ge 2 and Li as mineralizer. The crystal structure was refined by the Rietveld method; Ca 1-x Li x Al 1-x Ge 1+x N 3 with x ≈ 0.2 [a = 9.9822(5), b = 5.7763(2), c = 5.1484(1) Å, Z = 4, R wp = 0.0492] crystallizes in orthorhombic space group Cmc2 1 (no. 36). Needle-shaped crystals with up to 15 μm in length were detected by scanning electron microscopy. Possible cation ordering was analyzed by transmission electron microscopy. No su- [a]

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First-principles prediction of the structural, elastic, thermodynamic, electronic and optical properties of Li4Sr3Ge2N6 quaternary nitride

Cited by 25 publications

References 40 publications

Structural, elastic, electronic and optical properties of KAl Q 2 ( Q = Se, Te): A DFT study

Structural, elastic, electronic and optical properties of KAl Q 2 ( Q = Se, Te): A DFT study

Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

Ammonothermal Synthesis and Crystal Structure of the Nitridoalumogermanate Ca_1–xLi_xAl_1–xGe_1+xN₃ (x ≈ 0.2)

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First-principles prediction of the structural, elastic, thermodynamic, electronic and optical properties of Li4Sr3Ge2N6 quaternary nitride

Cited by 25 publications

References 40 publications

Structural, elastic, electronic and optical properties of KAl Q 2 ( Q = Se, Te): A DFT study

Structural, elastic, electronic and optical properties of KAl Q 2 ( Q = Se, Te): A DFT study

Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

Ammonothermal Synthesis and Crystal Structure of the Nitridoalumogermanate Ca1–xLixAl1–xGe1+xN3 (x ≈ 0.2)

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Ammonothermal Synthesis and Crystal Structure of the Nitridoalumogermanate Ca_1–xLi_xAl_1–xGe_1+xN₃ (x ≈ 0.2)