Full potential calculation of structural, electronic and elastic properties of alkaline earth oxides MgO, CaO and SrO

Baltache, H.; Khenata, R.; Sahnoun, M.; Driz, M.; Abbar, B.; Bouhafs, B.

doi:10.1016/j.physb.2003.09.274

Cited by 123 publications

(49 citation statements)

References 48 publications

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“…Our calculated band gap values are smaller by at least 1.45 eV for CaO (for the direct band gap at Γ point), by 0.8 eV for C12A7 and by 2.3 eV for α-Al 2 O 3 as compared to the available experimental optical data. The obtained band gaps are similar to the LDA results reported earlier for CaO [43,44,45] and α-Al 2 O 3 [46]. Note that the band gap underestimation does not affect the conclusions made.…”

Section: Electronic Band Structuresupporting

confidence: 89%

Electronic band structure and carrier effective mass in calcium aluminates

2007

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First-principles electronic band structure investigations of five compounds of the CaO-Al2O3 family, 3CaO•Al2O3, 12CaO•7Al2O3, CaO•Al2O3, CaO•2Al2O3 and CaO•6Al2O3, as well as CaO and α-, θ-and κ-Al2O3 are performed. We find that the conduction band in the complex oxides is formed from the oxygen antibonding p-states and, although the band gap in Al2O3 is almost twice larger than in CaO, the s-states of both cations. Such a hybrid nature of the conduction band leads to isotropic electron effective masses which are nearly the same for all compounds investigated. This insensitivity of the effective mass to variations in the composition and structure suggests that upon a proper degenerate doping, both amorphous and crystalline phases of the materials will possess mobile extra electrons.

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Section: Electronic Band Structuresupporting

confidence: 89%

Electronic band structure and carrier effective mass in calcium aluminates

2007

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“…Table 1 lists the calculated and experimental lattice constants, bulk modulus, and band gaps for bulk form of SrTiO 3 and MgO. Note that our results agree well with the experimental and other theoretical values [28][29][30][31][32][33][34][35][36][37][38] for both lattice constants and bulk modulus. Our calculated band gaps are less than the experimental values, which is typical for LDA calculations.…”

Section: Computational Detailssupporting

confidence: 85%

Electronic structure and optical properties of In doped SrTiO3/MgO(001)

Zhao

Chen

2009

Journal of Alloys and Compounds

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“…For example, their catalytic activities are important for chemical engineering [10]. Many ab initio calculations of the parent compounds, i.e., CaO, SrO and BaO, can be found in the literature [5,[10][11][12][13][14]. But the properties of the Sr x Ca 1−x O, Ba x Sr 1−x O and Ba x Ca 1−x O ternary alloys have not been studied.…”

Section: Introductionmentioning

confidence: 99%