Structural and optical properties of CaO

Medeiros, S.K.; Albuquerque, E.L.; Maia, F. F.; Caetano, E. W. S.; Farias, G. A.; Freire, V. N.; Cavada, Benildo S.; Pessati, M. L.; Pessati, T. L. P.

doi:10.1016/j.mejo.2005.04.016

Cited by 22 publications

(13 citation statements)

References 26 publications

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“…However, experimental studies based on the optical absorption spectra of GFO report a band gap of 2.7-3.0 eV. [34] The difference between the calculated band gap and the experimental data is expected (due to underestimation of band gap by the LSDA and GGA methods) and is common in the electronic structure calculation of oxides [35,36].…”

Section: Electronic Band Structure Density Of States and Bondingmentioning

confidence: 99%

Electronic structure, Born effective charges and spontaneous polarization in magnetoelectric gallium ferrite

Roy¹,

Mukherjee²,

Gupta³

et al. 2011

J. Phys.: Condens. Matter

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We present a theoretical study of the structure-property correlation in gallium ferrite, based on first-principles calculations followed by a subsequent comparison with experiments. The local spin density approximation (LSDA + U ) of the density functional theory has been used to calculate the ground state structure, electronic band structure, density of states and Born effective charges. The calculations reveal that the ground state structure is orthorhombic Pc2 1 n having A-type antiferromagnetic spin configuration, with lattice parameters matching well with those obtained experimentally. Plots of the partial density of states of constituent ions exhibit noticeable hybridization of Fe 3d, Ga 4s, Ga 4p and O 2p states. However, the calculated charge density and electron localization function show a largely ionic character of the Ga/Fe-O bonds which is also supported by a lack of any significant anomaly in the calculated Born effective charges with respect to the corresponding nominal ionic charges. The calculations show a spontaneous polarization of ∼59 μC cm −2 along the b-axis which is largely due to asymmetrically placed Ga1, Fe1, O1, O2 and O6 ions.

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Section: Electronic Band Structure Density Of States and Bondingmentioning

confidence: 99%

Electronic structure, Born effective charges and spontaneous polarization in magnetoelectric gallium ferrite

Roy¹,

Mukherjee²,

Gupta³

et al. 2011

J. Phys.: Condens. Matter

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“…CaO is a prototypical rocksalt material with various applications in heterogeneous catalysis, optoelectronics, and material sciences. − It is used for example to remove SO 2 or other sulfur-containing pollutants from the exhaust gas . The oxide is iso-structural to MgO and has comparable properties what the melting temperature, the size of the band gap or the associated optical properties concerns. − In contrast, both oxides largely differ in their chemical behavior, as CaO is more basic than MgO .…”

Section: Introductionmentioning

confidence: 99%

Growth and Morphology of Calcium-Oxide Films Grown on Mo(001)

et al. 2011

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Crystalline calcium-oxide films of various thicknesses have been grown on a Mo(001) support. The growth behavior and resulting film morphology have been characterized with low-energy electron diffraction, Auger spectroscopy, and scanning tunneling microscopy. At low film thickness, a considerable interdiffusion of Mo ions from the support into the ad-layer is revealed, giving rise to the development of a sharp (2 × 2) superstructure with respect to the Mo(001). The Ca/Mo mixed oxide has a similar lattice parameter as the metal substrate and therefore grows pseudomorphically with a very low defect concentration. At 4−5 ML thickness, the supply of Mo from the support is interrupted and pristine CaO patches start to grow on the surface. The reemerging lattice mismatch drives the system into the Stranski-Krastanov mode, as reflected by the formation of three-dimensional oxide islands. Above 15 ML nominal thickness, the islands merge into a closed film with high surface quality and low defect concentration. The bulk character of the oxide is deduced from its band gap and optical properties, which are in good agreement with literature data reported for bulk CaO.

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“…They are technologically important materials, with applications in the area of microelectronic, catalysis, medicine, heterogeneous catalysis, electronics, spintronics and optoelectronics [7][8][9].…”

Section: Introductionmentioning

confidence: 99%