High pressure phase transitions in tetrahedrally coordinated semiconducting compounds

Yu, Seung Min; Spain, Ian L.; Skelton, E. F.

doi:10.1016/0038-1098(78)91168-7

Cited by 154 publications

(43 citation statements)

References 24 publications

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“…Yu et al (1978b) reported it to be orthorhombic, with an onset at about 17 GPa, and although it could not be conclusively solved at the time using EDX methods, all later experimental studies agreed on its orthorhombic symmetry (Baublitz and Ruoff, 1982b). Weir et al (1989) considered it as having space group Pmm2, with atomic positions at 1(a) (0,0,z 1 ϭ0) and 1(b) (0,1/2,z 2 Ϸ0.35).…”

Section: Gaasmentioning

confidence: 98%

“…This invites further theoretical and experimental studies of these phases. Previous to the characterization of the high-pressure phase as NiAs, Wanagel et al (1976) and Yu et al (1978b) in AlP, and Weinstein et al (1987) and Venkateswaran et al (1992) in AlAs, had observed the existence of transitions, though the structure of the high-pressure phases was not identified at the time.…”

Section: Alp Alas and Alsbmentioning

confidence: 99%

“…It has been assigned at various times as b-␤-Sn (Jamieson, 1963b), NaCl (Yu et al, 1978b), orthorhombic with tentative space group Fmmm (Baublitz and Ruoff, 1983), and b-␤-Sn again (Greene, Luo, Ghandehari, and Ruoff, 1995). However, the more recent experimental study of Nelmes et al (1997) indicates that the high-pressure phase of AlSb is in fact Cmcm, and the theoretical study of Mujica, Rodríguez-Herná ndez, et al (1999) …”

Section: Alp Alas and Alsbmentioning

confidence: 99%

“…At pressures a little above 20 GPa, the low-pressure zinc-blende phase of GaP undergoes a structural transition to a metallic phase II (Onodera et al, 1974), which was initially thought to have a ␤-Sn-type structure (Baublitz and Ruoff, 1982b; though several features of its diffraction pattern were not accounted for by this assignment (Yu et al, 1978b). More recent ADX studies by Nelmes et al (1997) indicate that a site-disordered Cmcm structure can in fact account for all of the features of the diffraction pattern of GaP-II.…”

Section: Gapmentioning

confidence: 99%

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High-pressure phases of group-IV, III–V, and II–VI compounds

et al. 2003

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Advances in the accuracy and efficiency of first-principles electronic structure calculations have allowed detailed studies of the energetics of materials under high pressures. At the same time, improvements in the resolution of powder x-ray diffraction experiments and more sophisticated methods of data analysis have revealed the existence of many new and unexpected high-pressure phases. The most complete set of theoretical and experimental data obtained to date is for the group-IVA elements and the group-IIIA-VA and IIB-VIA compounds. Here the authors review the currently known structures and high-pressure behavior of these materials and the theoretical work that has been done on them. The capabilities of modern first-principles methods are illustrated by a full comparison with the experimental data. CONTENTS

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Section: Gaasmentioning

confidence: 98%

Section: Alp Alas and Alsbmentioning

confidence: 99%

Section: Alp Alas and Alsbmentioning

confidence: 99%

Section: Gapmentioning

confidence: 99%

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High-pressure phases of group-IV, III–V, and II–VI compounds

et al. 2003

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“…The observed transformation pressure as a function of particle size, and the pressure dependence of the relaxation time provide ways to determine the activation volume and barrier height (for the wurtzite → rock-salt phase transformation) (9). Several models for the transformation were then derived, leading to a reasonable description of the microscopic mechanisms (18,21).…”

mentioning

confidence: 99%

Reconstructing a solid-solid phase transformation pathway in CdSe nanosheets with associated soft ligands

Wang

Wen

Hoffmann

et al. 2010

Proc. Natl. Acad. Sci. U.S.A.

126

110

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Integrated single-crystal-like small and wide-angle X-ray diffraction images of a CdSe nanosheet under pressure provide direct experimental evidence for the detailed pathway of transformation of the CdSe from a wurtzite to a rock-salt structure. Two consecutive planar atomic slips [(001) h110i in parallel and (102) h101i with a distortion angle of ∼40°] convert the wurtzite-based nanosheet into a saw-like rock-salt nanolayer. The transformation pressure is three times that in the bulk CdSe crystal. Theoretical calculations are in accord with the mechanism and the change in transformation pressure, and point to the critical role of the coordinated amines. Soft ligands not only increase the stability of the wurtzite structure, but also improve its elastic strength and fracture toughness. A ligand extension of 2.3 nm appears to be the critical dimension for a turning point in stress distribution, leading to the formation of wurtzite (001)/zinc-blende (111) stacking faults before rock-salt nucleation.phase transition | semiconductor | dimensionality R ational synthesis of materials with defined structure and properties requires a reasonably complete understanding of the associated kinetic transformations and microscopic mechanisms (1). We need to know these in order to understand how associated soft-bonded organics may tune structural stability, elastic strength, and fracture toughness (1-3). The study of solid-solid phase transformations of materials, and their structural stabilization upon incorporation of soft materials at different scales, can be very helpful in this regard. For instance, application of pressure and temperature converts graphite to a hard diamond phase that persists at ambient conditions, allowing for a wide range of known applications (4). Upon addition of soft materials such as silicon and metals (5, 6), the sintered diamond-dominant nanocomposites show improved yield strength and fracture toughness (by several orders of magnitude) without significant diminution of hardness.Many fascinating natural substances, such as human bone and other biological materials, also contain exceptionally strong building blocks (2, 3) essential to their function. The subtle interplay between soft organics and embedded brittle materials is responsible not only for enhancement of the structural stability of embedded brittle materials, but also for improvement of the yield strength and fracture toughness of assembled hierarchical organizations (2, 3).Microscopic mechanisms of transformation are difficult to determine. In bulk solids, as metastable higher energy and higher density phases nucleate in multiple domains, structural features (such as defects, microstructure, and impurities) may modify significantly the kinetics and mechanism of a phase transformation. In principle, calculations could provide the energy difference between structural polymorphs at a given pressure or temperature. But putting aside problems in computing activation barriers, there is often a large discrepancy between theory and experiment. F...

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Electronic structure of materials under pressure

Christensen

Novikov

2000

Int. J. Quant. Chem.

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Parameter-free calculations based on the density-functional theory are used to examine high-pressure phases of solids. For the elemental semiconductors, as represented by Si, the high-pressure phases are examined in some detail, and particular attention is paid to the Si(VI)orthorhombic (Cmca) structure which was resolved only very recently. For III-V semiconductors the optimization of the structural parameters of the Cmcm and Imm2 phases is described. The structural energy differences are in several cases very small, and in some cases too small to allow a safe structure prediction on the basis of the calculations. In that context we also discuss ways to go beyond the local density approximation (LDA). We show that the predicted high-pressure phases may be significantly affected by inclusion of (generalized) gradient corrections (GGA). Elemental Zn (hcp) is further taken as an example where we find that the simple LDA leads to poor results for the equilibrium volume and axial ratio (c/a). Introducing corrections, for example by GGA, it is, however, possible to achieve an accuracy that allows a study of the structural changes of Zn (and Cd) under pressure and analysis of these changes in terms of electronic topological transitions.

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High pressure phase transitions in tetrahedrally coordinated semiconducting compounds

Cited by 154 publications

References 24 publications

High-pressure phases of group-IV, III–V, and II–VI compounds

High-pressure phases of group-IV, III–V, and II–VI compounds

Reconstructing a solid-solid phase transformation pathway in CdSe nanosheets with associated soft ligands

Electronic structure of materials under pressure

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