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  Configurational order-disorder induced metal-nonmetal transition in B13C2 studied with first-principles superatom-special quasirandom structure method

Ektarawong, A., Simak, S. I., Hultman, L., Birch, J., & Alling, B. (2015). Configurational order-disorder induced metal-nonmetal transition in B13C2 studied with first-principles superatom-special quasirandom structure method. Physical Review B, 92(1): 014202. doi:10.1103/PhysRevB.92.014202.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-59DE-D Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-59E0-5
Genre: Journal Article

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 Creators:
Ektarawong, A.1, Author              
Simak, Sergei I.2, Author              
Hultman, L.3, Author              
Birch, J.3, Author              
Alling, B.3, 4, Author              
Affiliations:
1Thin Film Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, Sweden, ou_persistent22              
2Theoretical Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, Sweden, ou_persistent22              
3Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden, ou_persistent22              
4Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              

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Free keywords: Total-Energy Calculations; Wave Basis-Set; Boron-Carbide; Intericosahedral Chains; Crystal-Structure; Neutron Detector; Refinement; Conduction; Bands
 Abstract: Due to a large discrepancy between theory and experiment, the electronic character of crystalline boron carbide B13C2 has been a controversial topic in the field of icosahedral boron-rich solids. We demonstrate that this discrepancy is removed when configurational disorder is accurately considered in the theoretical calculations. We find that while the ordered ground state B13C2 is metallic, the configurationally disordered B13C2, modeled with a superatom-special quasirandom structure method, goes through a metal to nonmetal transition as the degree of disorder is increased with increasing temperature. Specifically, one of the chain-end carbon atoms in the CBC chains substitutes a neighboring equatorial boron atom in a B-12 icosahedron bonded to it, giving rise to a B11Ce(BBC) unit. The atomic configuration of the substitutionally disordered B13C2 thus tends to be dominated by a mixture between B-12(CBC) and B11Ce(BBC). Due to splitting of valence states in B11Ce(BBC), the electron deficiency in B-12(CBC) is gradually compensated.

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Language(s): eng - English
 Dates: 2015-07-06
 Publication Status: Published in print
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Degree: -

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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 92 (1) Sequence Number: 014202 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008