Photoemissive Materials

Ghosh, C.

doi:10.1016/s0079-1970(13)70009-4

Cited by 5 publications

(3 citation statements)

References 254 publications

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“…Apart from being used in power sources, fuel cells, gas-detectors and ultra violet space technology devices, these ionic compounds also play important role in the development of photocathode, in supporting catalytic reactions and enhancing oxidation of semiconductor surfaces [1][2][3][4][5][6][7][8]. At room temperature these compounds crystallize into a stable anti-CaF 2 (anti-fluorite) structure type [9][10] (space group Fm3m).…”

Section: Introductionmentioning

confidence: 99%

Electronic and optical properties of alkali metal selenides in anti-CaF2 crystal structure from first-principles

Alay-e-Abbas¹,

Sabir²,

Saeed³

et al. 2010

Journal of Alloys and Compounds

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Section: Introductionmentioning

confidence: 99%

Electronic and optical properties of alkali metal selenides in anti-CaF2 crystal structure from first-principles

Alay-e-Abbas¹,

Sabir²,

Saeed³

et al. 2010

Journal of Alloys and Compounds

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“…Finally, oxides are important materials for a wide range of potential applications. Superionic oxides, such as Li 2 O, Na 2 O and K 2 O, which exhibit high ionic conductivity, can be used in photocathodes [38,39], catalysis [40], solid-state batteries [41] and in fuel cells [42]. The alkali metal oxides MgO, CaO, SrO and BaO have applications in catalysis [43], microelectronics [43], refractory systems and plasma displays [44].…”

Section: Introductionmentioning

confidence: 99%

Towards the high-throughput prediction of finite-temperature properties using the quasi-harmonic approximation

Pallikara,

Skelton

2024

J. Phys.: Condens. Matter

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Lattice dynamics calculations within the quasi-harmonic approximation (QHA) provide an infrastructure for modelling the finite-temperature properties of periodic solids at a modest computational cost. With the recent widespread interest in materials discovery by data mining, a database of computed finite-temperature properties would be highly desirable. In this work we provide a first step toward this goal with a comparative study of the accuracy of five exchange-correlation functionals, spanning the local density approximation (LDA), generalised-gradient approximation (GGA) and meta-GGA levels of theory, for predicting the properties of ten Group 1, 2 and 12 binary metal oxides. We find that the predictions are bounded by the LDA, which tends to underestimate lattice parameters and cell volumes relative to experiments, but yields the most accurate results for bulk moduli, expansion coefficients and Gr"uneisen parameters, and the PBE GGA, which shows the opposite behaviour. The PBEsol GGA gives the best overall predictions of the lattice parameters and volumes whilst also giving relatively reliable results for other properties. Our results demonstrate that, given a suitable choice of functional, a variety of finite-temperature properties can be predicted with useful accuracy, and hence that high-throughout QHA calculations are technically feasible.

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“…The alkali metal chalcogenide K 2 S are characterized by their high ionic conductivity [3][4][5] and they exhibit large electronic band gaps. Apart from being used in power sources, fuel cells, gas-detectors and ultraviolet space technology devices [6][7][8], these ionic compounds also play important role in the development of photocathode, in supporting catalytic reactions and enhancing oxidation of semiconductor surfaces [9][10][11][12][13][14][15][16], and therefore are ideal for theoretical and experimental studies.…”

Section: Introductionmentioning

confidence: 99%

First Principles Study of Mechanical Stability and Thermodynamic Properties of K₂S under Pressure and Temperature Effect

et al. 2016

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First principles calculations on structural, elastic and thermodynamic properties of K2S have been made using the full-potential augmented plane-waves plus local orbitals within density functional theory using generalized gradient approximation for exchange correlation potentials. The ground state lattice parameter, bulk moduli have been obtained. The second-order elastic constants, Young and shear modulus, Poisson ratio, have also been calculated. Calculated structural, elastic and other parameters are in good agreement with available data. The elastic constants and thermodynamic quantities under high pressure and temperature are also calculated and discussed.

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Photoemissive Materials

Cited by 5 publications

References 254 publications

Electronic and optical properties of alkali metal selenides in anti-CaF2 crystal structure from first-principles

Electronic and optical properties of alkali metal selenides in anti-CaF2 crystal structure from first-principles

Towards the high-throughput prediction of finite-temperature properties using the quasi-harmonic approximation

First Principles Study of Mechanical Stability and Thermodynamic Properties of K₂S under Pressure and Temperature Effect

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Photoemissive Materials

Cited by 5 publications

References 254 publications

Electronic and optical properties of alkali metal selenides in anti-CaF2 crystal structure from first-principles

Electronic and optical properties of alkali metal selenides in anti-CaF2 crystal structure from first-principles

Towards the high-throughput prediction of finite-temperature properties using the quasi-harmonic approximation

First Principles Study of Mechanical Stability and Thermodynamic Properties of K2S under Pressure and Temperature Effect

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Product

Resources

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First Principles Study of Mechanical Stability and Thermodynamic Properties of K₂S under Pressure and Temperature Effect