Study of Charge Transfer and Structure Factor Calculation in Ytterbium Selenide

Ariponnammal, S.; Srinivasan, Radhika; Sivakumar, P.

doi:10.1142/s0217984906010949

Cited by 2 publications

(2 citation statements)

References 5 publications

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“…The calculated lattice parameters that minimizes the DFT of total energy are 10.6 Bohr (5.6 Å) for YbS, 10.7 Bohr (5.66 Å) for YbSe, and 11.6 Bohr (6.136 Å) for YbTe, respectively. These values are consistent with literature data for YbS (5.693-5.86) Å [19,22], YbSe 5.879 Å [20], and for YbTe 6.357 Å [16].…”

Section: Resultssupporting

confidence: 92%

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Electronic, Elastic, Optical, and Thermodynamic Properties Study of Ytterbium Chalcogenides Using Density Functional Theory

Eressa,

Gerbi

2024

Advances in Condensed Matter Physics

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In this study, the structural, electronic, optical, elastic, and thermodynamic properties of Ytterbium chalcogenides YbX (X = S, Se and Te) were computed within the first principles using generalized gradient approximation (GGA) as implemented in the pseudopotential plane wave approach. The equilibrium total energy for YbX (X = S, Se, and Te) was calculated as a function of the energy cutoff, k-point grid, and lattice parameter. An optimized lattice parameter of 5.6, 5.66, and 6.136 Å were calculated for YbS, YbSe, and YbTe, respectively. The energy band gaps of YbS, YbSe, and YbTe computed are 1.14, 1.32, and 1.48 eV, respectively. In addition, the low band gap (less than 3 eV) for ytterbium chalcogenides indicated that they may have potential applications in photovoltaic cells and laser diodes. Moreover, the negative dielectric function value for a certain frequency range indicates that these compounds are suitable for specific optical and microwave circuit applications. The result of elastic and thermodynamic property computation reveals that ytterbium chalcogenides are mechanically and thermodynamically stable, which can be useful in a variety of electronic device applications.

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Section: Resultssupporting

confidence: 92%

“…Lattice Parameter Optimization of Ytterbium Chalcogenides. YbS, YbSe, and YbTe crystallize in the cubic Fm-3 m space group of rock salt structure [16,19,20]. Figure 1(a)-1(c) presents the plot of total energy of ytterbium chalcogenides as a function of lattice parameter.…”

Section: Resultsmentioning

confidence: 99%

Electronic, Elastic, Optical, and Thermodynamic Properties Study of Ytterbium Chalcogenides Using Density Functional Theory

Eressa,

Gerbi

2024

Advances in Condensed Matter Physics

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THEORETICAL STUDY ON INTERMEDIATE VALENCE FLUCTUATION IN EUROPIUM SULPHIDE (EuS)

Ariponnammal

Rathiha

2011

Int. J. Mod. Phys. B

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Europium chalcogenides receive greater interest because of their interesting properties such as valence transition, semiconductor to metallic transition and structural phase transition etc. In this paper, the charge transfer in Europium Sulphide ( EuS ) is analyzed by experimental and theoretical X-ray diffraction (XRD) data. The direction and amount of charge transfer are inferred by plotting and comparing the structure factors of the components. The charge transfer parameter thus obtained is 0.29 electron from Eu to S which confirms the intermediate valence fluctuation. Further, the charge transfer in EuS , EuSe and EuTe , is found to be decreasing with the increase of lattice constant and energy gap which correlates the valency and lattice size.

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Study of Charge Transfer and Structure Factor Calculation in Ytterbium Selenide

Cited by 2 publications

References 5 publications

Electronic, Elastic, Optical, and Thermodynamic Properties Study of Ytterbium Chalcogenides Using Density Functional Theory

Electronic, Elastic, Optical, and Thermodynamic Properties Study of Ytterbium Chalcogenides Using Density Functional Theory

THEORETICAL STUDY ON INTERMEDIATE VALENCE FLUCTUATION IN EUROPIUM SULPHIDE (EuS)

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