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Electronic structure, mechanical, and optical properties of CaO·Al2O3 system: a first principles approach

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Abstract

A comprehensive study of the structure, bonding, mechanical and optical properties of five stable phases within the calcium aluminate (Ca–Al–O) series with different CaO to Al2O3 proportions has been carried out using the density functional theory based orthogonalized linear combination of atomic orbitals (OLCAO) method. The phases are C3A, C12A7-crystal, CA, CA2, and CA6 and the oxygen deficient C12A7-electride phase. These five stable phases are wide band gap insulators with energy gap values ranging from 3.85 to 4.62 eV. The charge neutral C12A7-crystal has localized defective states in the gap whereas the C12A7-electride phase has a region of metallic bands of about 2 eV wide in the gap. Effective charge and bond order calculations reveal intimate details of electronic structure and bonding in relation to the aluminate contents in the series. It is shown that Al–O bonds dominate the Ca–O bonds in determining the crystal strength with CA6 having the highest and C12A7 having the lowest bond order density. Calculations of elastic coefficients and mechanical properties in these crystals show a high degree of diversity and anisotropic behavior consistent with the bond order calculations. The refractive index values from optical properties calculations are in good agreement with available literature. Other results furnish more insights for the Ca–Al–O series and provide the opportunity for further investigations on similar or more complicated quaternary systems with potential novel properties.

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Acknowledgments

This work was supported by U.S. DOE Grant No. DE-FG02-84DR45170 and later in part by NSF Grant CMMI-1068528. This research used the resources of NERSC supported by the Office of Science of DOE under the contract No. DE-AC03-76SF00098.

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Authors and Affiliations

  1. Department of Physics and Astronomy, University of Missouri-Kansas City, Kansas City, MO, 64110, USA

    A. Hussain, S. Aryal, P. Rulis & W. Y. Ching

  2. Department of Physics, The Islamia University of Bahawalpur, Bahawalpur, Punjab, 63100, Pakistan

    A. Hussain, S. Mehmood & M. N. Rasool

  3. Department of Mathematics and Physics, Tennessee State University, Nashville, TN, 37209, USA

    S. Aryal

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  1. A. Hussain
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  2. S. Mehmood
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  3. M. N. Rasool
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  4. S. Aryal
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  5. P. Rulis
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  6. W. Y. Ching
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Correspondence to A. Hussain.

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Hussain, A., Mehmood, S., Rasool, M.N. et al. Electronic structure, mechanical, and optical properties of CaO·Al2O3 system: a first principles approach. Indian J Phys 90, 917–929 (2016). https://doi.org/10.1007/s12648-015-0830-5

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  • DOI: https://doi.org/10.1007/s12648-015-0830-5

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