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

Bilal, MuhammadComputational Materials Modeling Laboratory, Department of Physics, Government College University, Faisalabad, 38040, Faisalabad, Pakistan (author)

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

Validerad;2021;Nivå 2;2021-06-09 (alebob);Finansiär: Higher Education Commission of Pakistan (7107/Punjab/NRPU/R&D/HEC/2017); “Research Centre of Female Scientific and Medical Colleges”, Deanship of Scientific Research, King Saud University
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.

Alay-e-Abbas, Syed Muhammad,1983-Luleå tekniska universitet,Materialvetenskap,Computational Materials Modeling Laboratory, Department of Physics, Government College University, Faisalabad, 38040, Faisalabad, Pakistan(Swepub:ltu)syeala (author)
Sluydts, MichaelCenter for Molecular Modeling, Ghent University, 9052 Zwijnaarde, Belgium; Department of Electromechanical, Systems and Metal Engineering, Ghent University, 9052 Zwijnaarde, Belgium; ePotentia, 2600 Antwerp, Belgium (author)
Batool, JavariaDepartment of Physics, Government College Women University, Faisalabad, Faisalabad, Pakistan (author)
Laref, AmelDepartment of Physics and Astronomy, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia (author)
Abbas, GhulamSchool of Materials Science and Engineering, Hanshan Normal University, Chaozhou 521041, China; College of Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, China (author)
Amin, NasirComputational Materials Modeling Laboratory, Department of Physics, Government College University, Faisalabad, 38040, Faisalabad, Pakistan (author)
Computational Materials Modeling Laboratory, Department of Physics, Government College University, Faisalabad, 38040, Faisalabad, PakistanMaterialvetenskap (creator_code:org_t)

By the author/editor: Bilal, Muhammad; Alay-e-Abbas, Sy ...; Sluydts, Michael; Batool, Javaria; Laref, Amel; Abbas, Ghulam; show more...; Amin, Nasir; show less...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Condensed Matter ...

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