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

  title={Configurational order-disorder induced metal-nonmetal transition in B13C2 studied with first-principles superatom-special quasirandom structure method},
  author={Annop Ektarawong and S. I. Simak and Lars Hultman and Jens Birch and Bj{\"o}rn Alling},
  journal={Physical Review B},
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. W ... 
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Effects of configurational disorder on the elastic properties of icosahedral boron-rich alloys based on B6O, B13C2, and B4C, and their mixing thermodynamics.
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First-principles prediction of stabilities and instabilities of compounds and alloys in the ternary B-AsP system
A. Ektarawong,1,* S. I. Simak,2 and B. Alling2,3 1Thin Film Physics Division, Department of Physics, Chemistry, and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden 2Theoretical


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Configurationally disordered crystalline boron carbide, with the composition B4C, is studied using first-principles calculations. We investigate both dilute and high concentrations of carbon-boron ...
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The structural evolution of boron carbide via ab initio calculations
The distribution of boron and carbon atoms in boron carbide (B4C), the third hardest naturally occurring material, is a hotly debated subject. In the current work, an ab initio approach is applied to
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This semilocal exchange potential, which recovers the local-density approximation for a constant electron density, mimics very well the behavior of orbital-dependent potentials and leads to calculations which are barely more expensive than LDA calculations, which can be applied to very large systems in an efficient way.
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The Nature of the Chemical Bonding in Boron Carbide , B 13 C 2 . I . Structure Refinement
The crystal structure of synthetic BI3C 2 has been investigated by X-ray diffraction. Atomic parameters were determined from both conventional refinement techniques, with the spherical-atom model,