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Due to a large discrepancy between theory and experiment, the electroniccharacter of crystalline boron carbide B$_{13}$C$_{2}$ has been a controversialtopic in the field of icosahedral boron-rich solids. We demonstrate that thisdiscrepancy is removed when configurational disorder is accurately consideredin the theoretical calculations. We find that while ordered ground stateB$_{13}$C$_{2}$ is metallic, configurationally disordered B$_{13}$C$_{2}$,modeled with a superatom-special quasirandom structure method, goes through ametal to non-metal transition as the degree of disorder is increased withincreasing temperature. Specifically, one of the chain-end carbon atoms in theCBC chains substitutes a neighboring equatorial boron atom in a B$_{12}$icosahedron bonded to it, giving rise to a B$_{11}$C$^{e}$(BBC) unit. Theatomic configuration of the substitutionally disordered B$_{13}$C$_{2}$ thustends to be dominated by a mixture between B$_{12}$(CBC) andB$_{11}$C$^{e}$(BBC). Due to splitting of valence states inB$_{11}$C$^{e}$(BBC), the electron deficiency in B$_{12}$(CBC) is graduallycompensated.

physical review. b, condensed matter and materials physics

Configurational order-disorder induced metal-nonmetal transition in  B$_{13}$C$_{2}$ studied with first-principles superatom-special quasirandom  structure method