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DFT insights into s...
DFT insights into surface properties of anti-perovskite 3D topological crystalline insulators : A case study of (001) surfaces of Ca3SnO
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- Bilal, Muhammad (author)
- Computational Materials Modeling Laboratory, Department of Physics, Government College University, Faisalabad, 38040, Faisalabad, Pakistan
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- Alay-e-Abbas, Syed Muhammad, 1983- (author)
- Luleå tekniska universitet,Materialvetenskap,Computational Materials Modeling Laboratory, Department of Physics, Government College University, Faisalabad, 38040, Faisalabad, Pakistan
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- Sluydts, Michael (author)
- Center for Molecular Modeling, Ghent University, 9052 Zwijnaarde, Belgium; Department of Electromechanical, Systems and Metal Engineering, Ghent University, 9052 Zwijnaarde, Belgium; ePotentia, 2600 Antwerp, Belgium
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- Batool, Javaria (author)
- Department of Physics, Government College Women University, Faisalabad, Faisalabad, Pakistan
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- Laref, Amel (author)
- Department of Physics and Astronomy, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia
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- Abbas, Ghulam (author)
- School of Materials Science and Engineering, Hanshan Normal University, Chaozhou 521041, China; College of Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, China
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- Amin, Nasir (author)
- Computational Materials Modeling Laboratory, Department of Physics, Government College University, Faisalabad, 38040, Faisalabad, Pakistan
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(creator_code:org_t)
- Elsevier, 2021
- 2021
- English.
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In: Physics Letters A. - : Elsevier. - 0375-9601 .- 1873-2429. ; 408
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- Inverse-perovskite
- Topological insulator
- Surface electronic phenomena
- Density functional calculations
- Applied Physics
- Tillämpad fysik
Publication and Content Type
- ref (subject category)
- art (subject category)
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