Crystal structures, effective masses, electronic and optical properties of KTa5O13 and KTaO3: A density functional theory study

Li, Hongyan; Mu, Zhuo; Liu, Zheng‐Tang; Du, Yi-Hua; Liu, Qi‐Jun

doi:10.1016/j.physb.2022.414372

Physica B: Condensed Matter

2022

DOI: 10.1016/j.physb.2022.414372

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Crystal structures, effective masses, electronic and optical properties of KTa5O13 and KTaO3: A density functional theory study

Hongyan Li¹,

Zhuo Mu²,

Zheng‐Tang Liu³

et al.

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2024

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Cited by 2 publications

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Geometrical, Electronic, and Optical Properties of Rhombohedral B₆O from First‐Principles Calculation

Ran,

Liu,

Liu

et al. 2024

Physica Status Solidi (b)

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The first‐principles computational methods based on density functional theory are used to study B6O, including its structural, elastic, electronic, and optical properties. The results show that the obtained structural and mechanical parameters are in good agreement with the experimental values. The elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and mechanical stability of rhombohedral B6O are studied. The results show that B6O has mechanical stability, anisotropy, and brittleness. The electronic structure of B6O is analyzed by band structure and density of states. Besides, the chemical bond is systematically explained in terms of Mulliken population and charge density. Finally, the optical characteristics of B6O are examined, encompassing aspects such as the complex dielectric function, conductivity, reflectivity, refractive index, absorption spectrum, and loss function.

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Geometrical, Electronic, and Optical Properties of Rhombohedral B₆O from First‐Principles Calculation

Ran,

Liu,

Liu

et al. 2024

Physica Status Solidi (b)

View full text Add to dashboard Cite

show abstract

First-principles study of the electronic, magnetic, and optical properties of Mn-doped cubic perovskite KTaO3

Espinosa-González,

Zamarrón-Montes,

Espinosa-Magaña

2024

Computational Condensed Matter

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Crystal structures, effective masses, electronic and optical properties of KTa5O13 and KTaO3: A density functional theory study

Cited by 2 publications

References 38 publications

Geometrical, Electronic, and Optical Properties of Rhombohedral B₆O from First‐Principles Calculation

Geometrical, Electronic, and Optical Properties of Rhombohedral B₆O from First‐Principles Calculation

First-principles study of the electronic, magnetic, and optical properties of Mn-doped cubic perovskite KTaO3

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Crystal structures, effective masses, electronic and optical properties of KTa5O13 and KTaO3: A density functional theory study

Cited by 2 publications

References 38 publications

Geometrical, Electronic, and Optical Properties of Rhombohedral B6O from First‐Principles Calculation

Geometrical, Electronic, and Optical Properties of Rhombohedral B6O from First‐Principles Calculation

First-principles study of the electronic, magnetic, and optical properties of Mn-doped cubic perovskite KTaO3

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Product

Resources

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Geometrical, Electronic, and Optical Properties of Rhombohedral B₆O from First‐Principles Calculation

Geometrical, Electronic, and Optical Properties of Rhombohedral B₆O from First‐Principles Calculation