Reversible pressure-induced structural transitions between metastable phases of silicon

Crain, Jason; Ackland, Graeme J.; Maclean, J. R.; Piltz, Ross O.; Hatton, P. D.; Pawley, G. S.

doi:10.1103/physrevb.50.13043

Cited by 251 publications

(199 citation statements)

References 16 publications

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“…A recent metadynamics simulation by employing a high dimensional neural network potential has successfully reproduced this sequence [27]. However, the above transitions are not fully reversible upon decompression [28,29]. The Si-II phase transforms to an exotic semimetallic phase R8 (Si-XII) at 9.3 GPa, and further to another metastable cubic form BC8 (Si-III) that persists until ambient conditions.…”

Section: Decompression On Si-iimentioning

confidence: 99%

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Generalized evolutionary metadynamics for sampling the energy landscapes and its applications

et al. 2015

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We present an automated scheme to systematically sample energy landscapes of crystalline solids, based on the ideas of metadynamics and evolutionary algorithms. Phase transitions are driven by the evolution of the order parameter (in this case, 6-dimensional cell vectors) and aided by atomic displacements corresponding to both zero and non-zero wave vectors, enabling cell size to spontaneously change during simulation. Our technique can be used for efficient prediction of stable crystal structures, and is particularly powerful for mining numerous low-energy configurations and phase transition pathways. By applying this method to boron, we find numerous energetically competitive configurations, based on various packings of B12 icosahedra. We also observed a low-energy metastable structure of Si(T32) which is likely to be a product of decompression on Si-II. T32 is calculated to have a quasidirect band gap of 1.28 eV, making it promising for photovoltaic applications.

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Section: Decompression On Si-iimentioning

confidence: 99%

“…Thus it is very likely to be synthesized from Si-II as well, by using the same experimental protocols such as diamond anvil cell [28], nanoindentation [30], and perhaps elastic strain engineering [37]. We provide the comparison of simulated X-ray diffraction pattern for BC8, R8 and T32 structures as shown in 7.…”

Section: Decompression On Si-iimentioning

confidence: 99%

Generalized evolutionary metadynamics for sampling the energy landscapes and its applications

et al. 2015

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“…Later in-situ investigations at high pressures [10] including studies of the formation of Si(cI16) at elevated temperatures [11,4] as well as determinations of the electrical resistance were performed on minute samples using the diamond anvil cell technique [12]. The results evidence that, at ambient temperature, the phase Si (cI16) is metastable between ambient pressure and at least 2 GPa.…”

Section: Introductionmentioning

confidence: 99%

Crystal Structure Refinement and Electronic Properties of Si(cI16)

Wosylus

Rösner

Schnelle

et al. 2009

Zeitschrift anorg allge chemie

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Abstract. Si(cI16) is prepared in polycrystalline form at 12(1.5) GPa at temperatures between 800(80) K and 1200(120) K. The crystal structure is refined by a full-profile method using x-ray powder diffraction data.Si(cI16) is diamagnetic (χ 0 = -5.6(1.8) × 10 -6 emu mol -1 ) and shows a weakly temperature-dependent electrical resistivity (ρ(300 K) = 0.3 × 10 -3 Ω m). Computations of structural and electronic properties of Si(cI16) within the local density approximation evidence the metastable character of the allotrope with respect to diamond-type silicon. The calculations yield a positional parameter which is in perfect agreement with the refined value. In agreement with the experimentally observed conductivity properties, the computed density of states evidence that the Fermi level of Si(cI16) is located in a pseudo-gap.

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“…Positional parameters of Rb-III as refined using single crystal data measured at P ¼ 14.3 GPa [13]. R8-Si (Si-XII) P ¼ 8.2 GPa: space group R 3 3 with a ¼ 560.9(3) pm, a ¼ 110.07 (3) and atoms on 2c (x, x, x), x ¼ 0.2921 (8) as well as 6f (x, y, z) with x ¼ 0.4580 (8), y ¼ 0.9631 (7) and z ¼ 0.2645 (6) [58]. Se-IV P ¼ 34.9 GPa: same structure as Te-II and Se-III, but orthorhombic A-centred unit cell with a ¼ 401.9(2) pm, b ¼ 606.2(4) pm and c ¼ 258.7(1)pm [97].…”

Section: Discussionmentioning

confidence: 99%

“…10) of the group 14 atoms [57]. Pressurizing this modification produces Si-XII which also comprises fourbonded silicon [58].…”

Section: Silicon and Germanium (Tetrels)mentioning

confidence: 99%

Metallic high-pressure modifications of main group elements

Schwarz¹

2004

Zeitschrift Für Kristallographie - Crystalline Materials

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Abstract. The high-pressure structural chemistry of main group elements in the metallic state is reviewed under consideration of more recent determinations of atomic arrangements with to some extend unexpected complexity. Following the concept of the pressure-coordination rule, the number of nearest neighbours is employed as a guiding quantity to reveal systematic trends. Violations of the rule will be mainly discussed in the light of electronic ground state changes upon compression.

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Reversible pressure-induced structural transitions between metastable phases of silicon

Cited by 251 publications

References 16 publications

Generalized evolutionary metadynamics for sampling the energy landscapes and its applications

Generalized evolutionary metadynamics for sampling the energy landscapes and its applications

Crystal Structure Refinement and Electronic Properties of Si(cI16)

Metallic high-pressure modifications of main group elements

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