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

Ektarawong, Annop (författare): Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten

Simak, Sergey (författare): Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten

Hultman, Lars (författare): Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten

Birch, Jens (författare): Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten

Alling, Björn (författare): Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten,Max Planck Institute Eisenforsch GmbH, Germany

(creator_code:org_t)

American Physical Society, 2015
2015
Engelska.
Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 92:1

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Abstract Ämnesord

Stäng

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.

Av författaren/redakt...: Ektarawong, Anno ...; Simak, Sergey; Hultman, Lars; Birch, Jens; Alling, Björn

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