Pressure-induced changes in the electron density distribution in <i>α</i>-Ge near the <i>α-β</i> transition

Li, Rui; Liu, Jing; Bai, Ligang; Tse, John S.; Shen, Guoyin

doi:10.1063/1.4929368

Cited by 16 publications

(29 citation statements)

References 39 publications

(42 reference statements)

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“…Apparently, the multigrain approach is an effective way to increase redundancy and completeness in data collection, thus significantly improving the HP singlecrystal data quality. HP multigrain XRD possesses great potential for the crystallographic studies of materials under HP, as demonstrated recently in studies of crystal structural determination of (Mg,Fe)SiO3 bridgmanite [194], post-bridgmanite [166], SiO2 [167], and -Ge [102].…”

Section: Hp Multiple Grain Xrdmentioning

confidence: 99%

“…HP multigrain crystallography has been recently developed for single-crystal structure determination [151], which is particularly useful for studying the structural properties of phases that are not recoverable at ambient condition. For instance, structure refinement has been made for (Mg,Fe)SiO3 post-bridgmanite at pressures above one megabar [166]; electron density distribution of -Ge has been determined at 12 GPa [102,370]. With the precise structural determination enabled by the multigrain approach, it is anticipated that many previously determined HP structures will be revisited with the technique.…”

Section: Hp Crystallographymentioning

confidence: 99%

“…Most HP experiments are conducted on polycrystalline samples. Recently, a growing effort has been made on measurements using single crystals [100][101][102]. To preserve the crystallinity of single-crystal samples, the use of hydrostatic medium is necessary.…”

Section: High Pressure Samplesmentioning

confidence: 99%

“…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%

“…Recently, rapid developments in HP singlecrystal XRD have been made [101,102,184,185]. In single-crystal XRD, the orientations and intensities of diffracted beams are measured.…”

Section: Hp Single-crystal Xrdmentioning

confidence: 99%

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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 Multiple Grain Xrdmentioning

confidence: 99%

Section: Hp Crystallographymentioning

confidence: 99%

Section: High Pressure Samplesmentioning

confidence: 99%

Section: Hp Crystallographymentioning

confidence: 99%

“…Recently, rapid developments in HP singlecrystal XRD have been made [101,102,184,185]. In single-crystal XRD, the orientations and intensities of diffracted beams are measured.…”

Section: Hp Single-crystal Xrdmentioning

confidence: 99%

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

2016

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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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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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Pressure-induced changes in the electron density distribution in α-Ge near the α-β transition

Cited by 16 publications

References 39 publications

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

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

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

An automated predictor for identifying transition states in solids

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