Pressure-Induced Changes on The Electronic Structure and Electron Topology in the Direct FCC → SH Transformation of Silicon

Tse, John S.; Hanfland, Michael; Flacau, Roxana; Desgreniers, Serge; Li, Zucheng; Mende, Kolja; Gilmore, Keith; Nyrow, Alexander; Sala, M. Moretti; Sternemann, Christian

doi:10.1021/jp408666q

Cited by 21 publications

(19 citation statements)

References 35 publications

(65 reference statements)

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“…Besides the information on atomic arrangement, electron density analysis under pressure has recently been performed [101,102,367,368]. For instance, the change in electron density distributions has been monitored across a spin transition of Fe 2+ in (Mg,Fe)O (Fig.…”

Section: Hp Crystallographymentioning

confidence: 99%

High-pressure studies with x-rays using diamond anvil cells

2016

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Pressure profoundly alters all states of matter. The symbiotic development of ultrahighpressure diamond anvil cells, to compress samples to sustainable multi-megabar pressures; and synchrotron x-ray techniques, to probe materials' properties in situ, has enabled the exploration of rich high-pressure (HP) science. In this article, we first introduce the essential concept of diamond anvil cell technology, together with recent developments and its integration with other extreme environments. We then provide an overview of the latest developments in HP synchrotron techniques, their applications, and current problems, followed by a discussion of HP scientific studies using x-rays in the key multidisciplinary fields. These HP studies include: HP x-ray emission spectroscopy, which provides information on the filled electronic states of HP samples; HP x-ray Raman spectroscopy, which probes the HP chemical bonding changes of light elements; HP electronic inelastic x-ray scattering spectroscopy, which accesses high energy electronic phenomena, including electronic band structure, Fermi surface, excitons, plasmons, and their dispersions; HP resonant inelastic x-ray scattering spectroscopy, which probes shallow core excitations, multiplet structures, and spin-resolved electronic structure; HP nuclear resonant x-ray spectroscopy, which provides phonon densities of state and time-resolved Mössbauer information; HP x-ray imaging, which provides information on hierarchical structures, dynamic processes, and internal strains; HP x-ray diffraction, which determines the fundamental structures and densities of single-crystal, polycrystalline, nanocrystalline, and non-crystalline materials; and HP radial x-ray diffraction, which yields deviatoric, elastic and rheological information. Integrating these tools with hydrostatic or uniaxial pressure media, laser and resistive heating, and cryogenic cooling, has enabled investigations of the structural, vibrational, electronic, and magnetic properties of materials over a wide range of pressure-temperature conditions.

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Section: Hp Crystallographymentioning

confidence: 99%

High-pressure studies with x-rays using diamond anvil cells

2016

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“…When compressed at room temperature, Si-I undergoes a well-characterized sequence of phase transitions first to the metallic β-tin structure (Si-II) at 11 GPa 55 , followed by a transition at 13 GPa to the Imma structure (Si-XI) 56 , which transforms to a simple hexagonal phase (Si-V) at 16 GPa 57 . Therefore, it is surprising that when Si was compressed at low temperature (80 K) in a hydrostatic medium 58 , a direct transformation from the Si-I to Si-V structure was observed at 17 GPa, bypassing the two thermodynamically stable intermediate phases Si-II and Si-XI. The phase transition is clearly kinetically controlled.…”

Section: Applications On Unsolved Systemsmentioning

confidence: 99%

An automated predictor for identifying transition states in solids

et al. 2020

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The minimum energy path (MEP) and transition state are two key parameters in the investigation of the mechanisms of chemical reactions and structural phase transformations. However, determination of transition paths in solids is challenging. Here, we present an evolutionary method to search for the lowest energy path and the transition state for pressure-induced structural transformations in solids without any user input or prior knowledge of possible paths. Instead, the initial paths are chosen stochastically by connecting randomly selected atoms from the initial to final structure. The MEP of these trials paths were computed and ranked in order of their energies. The matrix particle swarm optimization algorithm is then used to generate improved transition paths. The procedure is repeated until the lowest energy MEP is found. This method is validated by reproducing results of several known systems. The new method also successfully located the MEP for the direct low-temperature pressure induced transformation of face centered-cubic (FCC) silicon to the simple hexagonal(sh) phase and FCC lithium to a complex body centered-cubic cI16 high-pressure phase. The proposed method provides a convenient, robust, and reliable approach to identify the MEP of phase transformations. The method is general and applicable to a variety of problems requiring the location of the transition state.

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“…Si and Ge transform to the β‐Sn modification at room temperature and pressures around 10 GPa . At low temperatures silicon transforms into the sh modification ,. For Sn the transition from the gray ( cd ) to the white tin ( β‐Sn ) occurs at the external pressure around 1 GPa at low temperatures, or even at ambient pressure and 13 °C…”

Section: Introductionmentioning

confidence: 99%

Absent Diamond-to-β-SnPhase Transition for Carbon: Quantum Chemical Topology Approach

Matthies¹,

Grin²,

Kohout³

2017

ChemistrySelect

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Several quantum chemical topology indicators (bond paths, electron density values at bond critical points, delocalization indices, interaction energies, electron localizability indicator) are used to describe the change in the bonding situation during the pressure‐induced cd → β‐Sn phase transition for the group IV elements C, Si, Ge and Sn. To understand the absence of the cd → β‐Sn transition for carbon, we utilize the criteria of structural stability based on the electron density and electron localizability indicator.

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Pressure-Induced Changes on The Electronic Structure and Electron Topology in the Direct FCC → SH Transformation of Silicon

Cited by 21 publications

References 35 publications

High-pressure studies with x-rays using diamond anvil cells

High-pressure studies with x-rays using diamond anvil cells

An automated predictor for identifying transition states in solids

Absent Diamond-to-β-SnPhase Transition for Carbon: Quantum Chemical Topology Approach

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