DFT insights into surface properties of anti-perovskite 3D topological crystalline insulators : A case study of (001) surfaces of Ca3SnO

• In this letter density functional theory calculations are used for investigating the structural, energetic and electronic properties of CaSn- and Ca2O-terminated (001) surfaces of anti-perovskite Ca3SnO. Our calculations indicate larger structural changes in case of the CaSn-terminated (001) surface of Ca3SnO, however, both CaSn- and Ca2O-terminated surfaces of Ca3SnO are found to be energetically stable. The electronic properties of (001) surfaces of Ca3SnO are examined by taking spin-orbit coupling into account. Comparison of the simulated results of electronic properties for the two (001) surfaces of Ca3SnO with experimentally reported hole carrier densities observed in p-type polycrystalline samples show good agreement.

Ämnesord

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

Nyckelord

Inverse-perovskite

Topological insulator

Surface electronic phenomena

Density functional calculations

Applied Physics

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