The half-metallicity of zinc-blende CaC/GaAs(001) heterojunction: A density functional theory study

Moradi, Mahmood; Mohammadi, Ahmad; Afshari, M.; Soltani, Z.

doi:10.1016/j.jmmm.2012.12.019

Cited by 9 publications

(1 citation statement)

References 12 publications

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“…Among these predicted compounds, some of them have been successfully synthesized [ 1 , 2 ], but the others still need further experiments to confirm their theoretical predictions [ 3 , 4 ]. For the Ca-C system, there are many works that have been done and obtained remarkable achievements [ 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15 , 16 ]. Gauzzi et al [ 5 ] found the superconductivity will be enhanced in the intercalated graphite CaC 6 at high pressure.…”

Section: Introductionmentioning

confidence: 99%

Crystal Structures and Mechanical Properties of Ca2C at High Pressure

Wei

Zhang

2016

Materials

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Recently, a new high-pressure semiconductor phase of Ca2C (space group Pnma) was successfully synthesized, it has a low-pressure metallic phase (space group C2/m). In this paper, a systematic investigation of the pressure-induced phase transition of Ca2C is studied on the basis of first-principles calculations. The calculated enthalpy reveals that the phase transition which transforms from C2/m-Ca2C to Pnma-Ca2C occurs at 7.8 GPa, and it is a first-order phase transition with a volume drop of 26.7%. The calculated elastic constants show that C2/m-Ca2C is mechanically unstable above 6.4 GPa, indicating that the structural phase transition is due to mechanical instability. Both of the two phases exhibit the elastic anisotropy. The semiconductivity of Pnma-Ca2C and the metallicity of C2/m-Ca2C have been demonstrated by the electronic band structure calculations. The quasi-direct band gap of Pnma-Ca2C at 0 GPa is 0.86 eV. Furthermore, the detailed analysis of the total and partial density of states is performed to show the specific contribution to the Fermi level.

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