Zur Azotierung des Calciums

Hartmann, Hellmuth; Fröhlich, Hans

doi:10.1002/zaac.19342180210

Cited by 21 publications

(11 citation statements)

References 4 publications

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“…For R-Ca 3 N 2 we have also compared them to the results of previous calculations, which are in good accordance with our results. 45,46 The calculated bond ) and correspond well to the sum of the ionic radii (ionic radii after Shannon, ∑Ca [6] -N [4] ) 246 pm; 47 ionic radii after Baur, ∑Ca…”

Section: Coordinated (As In Camentioning

confidence: 92%

Density Functional Study of Calcium Nitride: Refined Geometries and Prediction of High-Pressure Phases

2009

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The high-pressure behavior of Ca 3 N 2 is studied up 100 GPa using density functional theory. Evaluation of many hypothetical polymorphs of composition A 3 X 2 leads us to propose four high-pressure polymorphs for both R-and -Ca 3 N 2 : (1) an anti-Rh 2 O 3 -II structure at 5 GPa, (2) an anti-B-sesquioxide structure at 10 GPa, (3) an anti-A-sesquioxide structure at 27 GPa, and (4) a hitherto unknown hexagonal structure (P6 3 /mmc), derived from the post-perovskite structure of CaIrO 3 , at 38 GPa. The development of the density and bulk modulus under pressure has been examined.

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Section: Coordinated (As In Camentioning

confidence: 92%

Density Functional Study of Calcium Nitride: Refined Geometries and Prediction of High-Pressure Phases

2009

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“…It exists in various modifications, viz. -Ca N (reddishbrown) (2), -Ca N (black) (6), -Ca N (yellow) (7), and a high-pressure phase (yellow) (8). -Ca N is unusual in the sense that the calcium ions have the very low coordination number of 4 (1).…”

Section: Introductionmentioning

confidence: 98%

The Vibrational Spectra and Decomposition ofα-Calcium Nitride (α-Ca3N2) and Magnesium Nitride (Mg3N2)

Heyns

Prinsloo

Range

et al. 1998

Journal of Solid State Chemistry

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“…13) at high pressure. While for another compound in this group, Ca 3 N 2 , numerous phases have been synthesized at the experimental level or predicted in theoretical simulations, namely Ia 3, 14,15 R 3c, 16,17 Pbcn, 18 C2/m, 19 P 3m1, 19 and I 43d. 20 In 2017, a phase transition of Mg 3 P 2 was found by theoretical simulation when going from ambient conditions to high pressure.…”

Section: Introductionmentioning

confidence: 99%

Prediction of pressure-induced phase transformations in Mg₃As₂

et al. 2019

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Pressure is a fundamental tool that can induce structural and electronic transformations, which is helpful to search for exotic materials not accessible at ambient conditions. Here, we have performed an extensive structural study on cubic Mg 3 As 2 in a pressure range of 0-100 GPa by using a combination of structure predictions and first-principle calculations. Interestingly, two novel structures with space groups C2/m and P 1 were uncovered that become energetically most stable at pressures of 12 GPa and 30 GPa, respectively. Phonon dispersions demonstrate that the three phases are dynamically stable in their respective low-enthalpy pressure ranges. The electronic calculations show that Mg 3 As 2 keeps semiconductor properties at pressures up to 100 GPa. The interesting thing is that the direct semiconducting property of Mg 3 As 2 transforms into indirect semi-conducting when the pressure is above 12 GPa. The current results provide new insights for understanding the behavior of Mg 3 As 2 at high pressures.

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Zur Azotierung des Calciums

Cited by 21 publications

References 4 publications

Density Functional Study of Calcium Nitride: Refined Geometries and Prediction of High-Pressure Phases

Density Functional Study of Calcium Nitride: Refined Geometries and Prediction of High-Pressure Phases

The Vibrational Spectra and Decomposition ofα-Calcium Nitride (α-Ca3N2) and Magnesium Nitride (Mg3N2)

Prediction of pressure-induced phase transformations in Mg₃As₂

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Zur Azotierung des Calciums

Cited by 21 publications

References 4 publications

Density Functional Study of Calcium Nitride: Refined Geometries and Prediction of High-Pressure Phases

Density Functional Study of Calcium Nitride: Refined Geometries and Prediction of High-Pressure Phases

The Vibrational Spectra and Decomposition ofα-Calcium Nitride (α-Ca3N2) and Magnesium Nitride (Mg3N2)

Prediction of pressure-induced phase transformations in Mg3As2

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Prediction of pressure-induced phase transformations in Mg₃As₂