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

@article{Ektarawong2015ConfigurationalOI,
  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},
  year={2015},
  volume={92},
  pages={014202}
}
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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16 Citations
Background Citations
4
Methods Citations
1

16 Citations

Effect of temperature and configurational disorder on the electronic band gap of boron carbide from first principles
The overestimation, rather than the usual underestimation, of the electronic band gap at 0 K of boron carbide with the ideally stoichiometric composition of B4C, represented by B11CP (CBC), in dens…
Structural models of increasing complexity for icosahedral boron carbide with compositions throughout the single-phase region from first principles
We perform first-principles calculations to investigate the phase stability of boron carbide, concentrating on the recently proposed alternative structural models composed not only of the regularly…
Carbon-rich icosahedral boron carbides beyond B4C and their thermodynamic stabilities at high temperature and pressure from first principles
We investigate the thermodynamic stability of carbon-rich icosahedral boron carbide at different compositions, ranging from B4C to B2C, using first-principles calculations. Apart fromB4C, generally…
Thermodynamic stability and properties of boron subnitrides from first principles
We use the first-principles approach to clarify the thermodynamic stability as a function of pressure and temperature of three different alpha-rhombohedral-boron-like boron subnitrides, with the co…
Semiconducting B13C2 system: structure search and DFT-based analysis
DFT calculation on Boron Carbide in B13C2 stoichiometry using a 15-atom unit cell necessarily results in metallic ground state regardless of the crystal structure. This is because such a unit cell…
Local Atomic Arrangements and Band Structure of Boron Carbide.
TLDR
This concerted investigation reveals hitherto unknown local structure modifications together with the known structural alterations of boron carbide and introduces new electronic states within the band gap, which allow a better understanding of physical properties.
A new orthorhombic boron phase B 51.5–52 obtained by dehydrogenation of “α-tetragonal boron”
Recently, a new boron allotrope B 52 with orthorhombic structure was theoretically predicted to be more stable than α-tetragonal boron B 50 . In experiments however, only tetragonal boron phases have…
Phase diagram of boron crystals
The current status of study on the phase diagram of boron is given from the theoretical viewpoint. Boron is the last elemental crystal whose phase diagram is missing. In the last decade, several new…
Effects of configurational disorder on the elastic properties of icosahedral boron-rich alloys based on B6O, B13C2, and B4C, and their mixing thermodynamics.
TLDR
Investigating the mixing thermodynamics of the alloys, in which the Gibbs free energy is determined within the mean-field approximation for the configurational entropy, the pseudo-binary phase diagram of (B6O)(1-x)(B13C2)(x) reveals the existence of a miscibility gap at all temperatures up to the melting point.
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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