English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  High-Pressure Modification of BiI3

Schwarz, U., Wosylus, A., Schmidt, M., Akselrud, L., Ormeci, A., Hanfland, M., et al. (2019). High-Pressure Modification of BiI3. Inorganics, 7: 143, pp. 1-12. doi:10.3390/inorganics7120143.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/21.11116/0000-0005-A1F2-3 Version Permalink: http://hdl.handle.net/21.11116/0000-0005-A1F5-0
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Schwarz, Ulrich1, Author              
Wosylus, Aron2, Author              
Schmidt, Marcus3, Author              
Akselrud, Lev2, Author              
Ormeci, Alim2, Author              
Hanfland, Michael4, Author
Hermann, Volker4, Author
Kuntscher, Christine4, Author
Affiliations:
1Ulrich Schwarz, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863423              
2Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
3Marcus Schmidt, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863415              
4External Organizations, ou_persistent22              

Content

show
hide
Free keywords: Band gap, Band structure calculation, Bismuth, Chemical bonding, High-pressure, Iodine, Optical absorbance, Phase transition, Semiconductor to metal transition, X-ray powder diffraction
 Abstract: Structural and optical properties as well as chemical bonding of BiI3 at elevated pressures are investigated by means of refinements of X-ray powder diffraction data, measurements of the optical absorption, and calculations of the band structure involving bonding analysis in real space. The data evidence the onset of a phase transition from trigonal (hR24) BiI3 into PuBr3-type (oS16) BiI3 around 4.6 GPa. This high-pressure modification remains stable up to 40 GPa, the highest pressure of this study. The phase exhibits semiconducting properties with constantly decreasing band gap between 5 and 18 GPa. Above this pressure, the absorbance edge broadens significantly. Extrapolation of the determined band gap values implies a semiconductor to metal transition at approximately 35 GPa. The value is in accordance with subtle structural anomalies and the results of band structure calculations. Topological analysis of the computed electron density and the electron-localizability indicator reveal fingerprints for weak covalent Bi-I contributions in addition to dominating ionic interactions for both modifications. © 2019 by the authors. Licensee MDPI, Basel, Switzerland.

Details

show
hide
Language(s): eng - English
 Dates: 2019-12-132019-12-13
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: DOI: 10.3390/inorganics7120143
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Inorganics
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Basel, Switzerland : MDPI
Pages: - Volume / Issue: 7 Sequence Number: 143 Start / End Page: 1 - 12 Identifier: ISSN: 2304-6740
CoNE: https://pure.mpg.de/cone/journals/resource/2304-6740