Structural phase transition in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Ca</mml:mi><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>at high pressures

Tse, John S.; Klug, D. D.; Desgreniers, Serge; Smith, Jesse S.; Flacau, Roxana; Liu, Z.; Hu, Jing; Chen, N.; Jiang, Dazhi

doi:10.1103/physrevb.75.134108

Cited by 50 publications

(48 citation statements)

References 22 publications

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“…We used standard structures for CaH 2 (Pnma, a = 5.925 Å, b = 3.581 Å and c = 6.776 Å) [43][44][45], LiH (Fm3m, a = 4.066 Å) [46] and NaH (Fm3m, a = 4.88 Å) [47] as input structures. The relaxed lattice parameters are listed in Table 1.…”

Section: Crystal Structurementioning

confidence: 99%

Mechanochemically driven nonequilibrium processes in MNH2–CaH2 systems (M=Li or Na)

Dolotko

Zhang

et al. 2010

Journal of Alloys and Compounds

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Section: Crystal Structurementioning

confidence: 99%

Mechanochemically driven nonequilibrium processes in MNH2–CaH2 systems (M=Li or Na)

Dolotko

Zhang

et al. 2010

Journal of Alloys and Compounds

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“…This has been of particular importance, for example, in the case of recent experimental work on the heavy alkaline-earth hydrides [14][15][16][17] which adopt the cotunnite structure at ambient conditions and subsequently transform to the Ni 2 In structure upon increasing pressure. In these instances, powder x-ray diffraction measurements alone were not sufficient to locate the position of hydrogen.…”

Section: Introductionmentioning

confidence: 98%

High-pressure structures and vibrational spectra of barium fluoride: Results obtained under nearly hydrostatic conditions

et al. 2009

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Powder x-ray diffraction and Raman spectroscopy experiments, together with first-principles calculations, have been carried out to corroborate and clarify the pressure-dependent structural evolution of barium fluoride. X-ray diffraction experiments were performed both with and without a pressure-transmitting medium. The latter serve to reproduce past experimental results, while the former show a marked difference. Specifically, the experiments employing helium as a pressure-transmitting medium yield observed relative intensities and volume compression consistent with the proposed Ni 2 In structure of barium fluoride at pressures greater than 14 GPa. The Raman spectroscopy measurements corroborate the proposed Ni 2 In structure, as the spectra exhibit the two modes expected for the high-pressure phase. The experiments also demonstrate that barium fluoride remains an insulator up to at least 77 GPa, and the results of first-principles calculations suggest that a subsequent insulator-metal transition may not be expected well into the megabar regime.

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“…The results showed no abrupt change of these values occur indicating that no phase transition under these finite uniaxial strains we consider in this Letter. 33,34 Moreover, the calculated independent elastic constants (c 11 , c 22 , c 33 , c 44 , c 55 , c 66 , c 12 , c 13 , and c 23 ) at δ a = ±10% are all satisfied the Born-Huang stability criteria of orthorhombic crystal. 35 In summary, the linear and nonlinear optical properties of SBO crystal have been investigated under uniaxial strains along [100] direction.…”

mentioning

confidence: 67%

Strain-induced improvements on linear and nonlinear optical properties of SrB4O7 crystal

et al. 2012

AIP Advances

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Although the high nonlinearity, strontium tetraborate crystal SrB4O7 is angular non-phasematched in UV SHG process due to its low birefringence. In this Letter, we revealed that its birefringence can be significantly enhanced by uniaxial strain based on the first principles computations. The birefringence is thirteen and sixteen times larger than those of unstrained crystal at -10% a-axial compressive and 10% a-axial tensile strain, respectively. The compressive strain also effectively improve the static second-order coefficients and shift the optical absorption edge towards the UV side, which would shed light on the modulations of UV/VUV nonlinear optical crystals by directionally external stress.

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Structural phase transition inCaH2at high pressures

Cited by 50 publications

References 22 publications

Mechanochemically driven nonequilibrium processes in MNH2–CaH2 systems (M=Li or Na)

Mechanochemically driven nonequilibrium processes in MNH2–CaH2 systems (M=Li or Na)

High-pressure structures and vibrational spectra of barium fluoride: Results obtained under nearly hydrostatic conditions

Strain-induced improvements on linear and nonlinear optical properties of SrB4O7 crystal

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