Correlation between optical electronegativity, molar refraction, ionicity and density of binary oxides, silicates and minerals

Reddy, R.R.; Gopal, K. Rama; Ahammed, Y. Nazeer; Narasimhulu, K.; Reddy, L.S.S. Varaprasad; Reddy, C. R. R. M.

doi:10.1016/j.ssi.2004.07.041

Cited by 26 publications

(6 citation statements)

References 16 publications

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“…Recently, Reddy et al [1], have proposed an empirical relationship between refrative index (n) and optical electronegetivity (∆χ*) of solids and is as follows,…”

Section: Journal Of Materials Physics and Chemistrymentioning

confidence: 99%

“…If the band gap is sufficiently small, thermal excitation can promote an electron from the valence band to the conduction band. If impurities are present in the band gap, thermal excitation can also be used to excite an electron from an impurity level to the conduction band [1,2,3]. Thus, the measurements of electrical resistance of the specimen as a function of temperature can be used to determine the band gap of the specimen.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Simplistic Theoretical Model for Optoelectronic Properties of Compound Semiconductors

Pal¹,

Tiwari²,

Gupta³

et al. 2014

JMPC

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In order to enhance the viability of this paper for that issue, we suggest adding this to the beginning of IV C 2 V ) structured solids. The electronic polarizability (α), refractive index (n), band gap (E g ) and optical electronegativity (∆χ) of these solids exhibit a linear relationship when plotted against the average atomic number constituent atoms (Z av ), but fall on different lines due to the region of product of the ionic charges (PIC) of the compounds. We have applied the proposed relation on these solids and found a better agreement with the experimental data as compared to the values evaluated by earlier researchers so far.

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“…Recently, Reddy et al [1], have proposed an empirical relationship between refrative index (n) and optical electronegetivity (∆χ*) of solids and is as follows,…”

Section: Journal Of Materials Physics and Chemistrymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Simplistic Theoretical Model for Optoelectronic Properties of Compound Semiconductors

Pal¹,

Tiwari²,

Gupta³

et al. 2014

JMPC

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show abstract

“…Here, the DFT‐based ionicity indicator—other than the Pauli scale—shows how ionicity changes from one crystal structure to the other. The theoretical data are favorably compared to experimental values which result from the crystals' refractivities probing the ionic nature of the bonds . Although the ionicity values as derived from the minimal basis set line up well with experimental results, this might not necessarily be the case for different, non‐minimal basis sets, so some caution is advised.…”

Section: Theorymentioning

confidence: 99%

Automated first‐principles mapping for phase‐change materials

2017

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Plotting materials on bi-coordinate maps according to physically meaningful descriptors has a successful tradition in computational solid-state science spanning more than four decades. Equipped with new ab initio techniques introduced in this work, we generate an improved version of the treasure map for phase-change materials (PCMs) as introduced previously by Lencer et al. which, other than before, charts all industrially used PCMs correctly. Furthermore, we suggest seven new PCM candidates, namely SiSb Te , Si Sb Te , SiAs Te , PbAs Te , SiSb Te , Sn As Te , and PbAs Te , to be used as synthetic targets. To realize aforementioned maps based on orbital mixing (or "hybridization") and ionicity coordinates, structural information was first included into an ab initio numerical descriptor for sp orbital mixing and then generalized beyond high-symmetry structures. In addition, a simple, yet powerful quantum-mechanical ionization measure also including structural information was introduced. Taken together, these tools allow for (automatically) generating materials maps solely relying on first-principles calculations. © 2017 Wiley Periodicals, Inc.

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“…C 3v (that is, C 2 , C 2v , C s , or C 1 ). High temperature annealing thorium molybdate and thorium tungstate doped with a Eu 3+ in eight-fold coordination creates some sort of host distortion and nearby oxygen vacancies that are [36] supposed to associate with the Eu 3+ in the next nearest-neighbour sites. This induces the eight-fold coordination for Eu 3+ and sevenfold coordination of Th 4+ to oxygen (O) similar to its environment in the thorium molybdate.…”

Section: Excitation and Emission Spectroscopymentioning

confidence: 99%

Optical properties of Eu 3+ activated thorium molybdate and thorium tungstate: Structure, local symmetry and photophysical properties

Keskar

Gupta

Phatak

et al. 2015

Journal of Photochemistry and Photobiology A: Chemistry

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Correlation between optical electronegativity, molar refraction, ionicity and density of binary oxides, silicates and minerals

Cited by 26 publications

References 16 publications

Simplistic Theoretical Model for Optoelectronic Properties of Compound Semiconductors

Simplistic Theoretical Model for Optoelectronic Properties of Compound Semiconductors

Automated first‐principles mapping for phase‐change materials

Optical properties of Eu 3+ activated thorium molybdate and thorium tungstate: Structure, local symmetry and photophysical properties

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