Cohesive Energy of Ionic Crystals within the Framework of Compressible Ion Theory

Gupta, V. P.; Sipani, S. K.

doi:10.1002/pssb.2221110133

Cited by 12 publications

(3 citation statements)

References 17 publications

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“…x=1 (for alkali halides, fluorides, sulfides, and telluride) and x=4 (oxides). Later on, various theorists have reported the values of B for numerous solid-state compounds [51,53,[58][59][60][61]. For rocksalt structured compounds, Cohen [51] proposed the isothermal bulk modulus B at zero pressure as a function of bond length d (Å) as follows:…”

Section: Theoretical Backgroundmentioning

confidence: 99%

Mechanical stability parameters of chalcogenides and pnictides based optoelectronic materials

Gupta¹,

Varshney²,

Pravesh³

et al. 2023

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A study of experimental data reveals that the bulk modulus of chalcogenides and pnictides based chalcopyrites (AIIBIVC2 V and AI BIIIC2 VI) can be explained by a simple scaling rule that rely only on the crystal ionicity, ionic charge product, and the melting temperature. PVV theory of crystal ionicity, temperature dependence of elasticity and product of ionic charge theory are taken into account for the study. Based on this result, a simple microhardnessbulk modulus relation is applied to evaluate the microhardness of the complex compounds; which correspond well with the experimental data and other published results. The proposed findings support in the modeling of emerging semiconductor materials and even understanding of their mechanical properties for optoelectronics, photovoltaic, electromagnetic (EM) screening, and spintronic applications. PACS: 62.20.-x; 62.20.Qp

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Section: Theoretical Backgroundmentioning

confidence: 99%

Mechanical stability parameters of chalcogenides and pnictides based optoelectronic materials

Gupta¹,

Varshney²,

Pravesh³

et al. 2023

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“…For alkali halides, fluorides, sulfides and telluride they find x to be 1 and for oxide compounds x is close to 4. Recently, [5,9,19,21,[36][37][38] many theoretical approaches have been reported to determine the value of bulk modulus of solid-state compounds. Cohen [19] predicted that the zero-pressure isothermal bulk modulus B in terms of nearest-neighbor distance d (in Å) for rocksalt-type crystal structure compounds (alkali halides) might be expressed as…”

Section: VImentioning

confidence: 99%

An empirical model for bulk modulus and cohesive energy of rocksalt‐, zincblende‐ and chalcopyrite‐structured solids

Verma

2009

Physica Status Solidi (b)

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In this paper we present empirical models for ground‐state properties such as bulk modulus and cohesive energy of rocksalt‐, zincblende‐ and chalcopyrite‐structured solids. The bulk moduli and cohesive energy of these solids exhibit a linear relationship when plotted on a log–log scale versus the nearest‐neighbor distance d (Å), but fall on different straight lines according to the product of valence electrons of the solids. We have applied the proposed relations to alkali halides, alkaline‐earth chalcogenides, binary and ternary tetrahedral semiconductors and found a better agreement with experimental data as compared to the values evaluated by earlier researchers. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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“…The value of the product of ionic charge (Z 1 Z 2 ) = 1 for alkali halides and (Z 1 Z 2 ) = 4 for alkaline-earth chalcogenides. Reference[27]. b Reference[21].…”

mentioning

confidence: 99%

Correlation between ionic charge and ground-state properties in rocksalt and zinc blende structured solids

Verma¹,

Bhardwaj²

2006

J. Phys.: Condens. Matter

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In this paper we have evaluated the ground-state properties (i.e., bulk modulus and cohesive energy) of rocksalt and zinc blende structured solids. We have presented two expressions relating the bulk modulus B (GPa) for the alkali halides, alkaline-earth chalcogenides, transition metal nitrides, rare-earth {divalent (R(2+)X) and trivalent (R(3+)X) } monochalcogenides, group IV, III-V and II-VI semiconductors and the cohesive energy E(coh) (kcal mol(-1)) for the alkali halides and alkaline-earth chalcogenides with the product of ionic charges (Z(1)Z(2)) and nearest-neighbour distance d (Å). The bulk moduli and cohesive energy of rocksalt and zinc blende type structure compounds exhibit a linear relationship when plotted on a log-log scale against the nearest-neighbour distance d (Å), but fall on different straight lines according to the ionic charge product of the compounds. We have applied the modified relation on rocksalt and zinc blende structured solids and found a better agreement with experimental data as compared to the values evaluated by earlier researchers. The results for bulk modulus differ from experimental values by the following amounts: BaO-0%, LiCl-0%, LaS-0%, SmSe-0%, ZnS-0%, CdS-0%, GaP-0%, InP-0%, MgO-0.61%, CaO-0.89%, SmS-1.7%, YbSe-1.6%, UP-1.9%, EuSe-1.9%; and the results for cohesive energy differ from experimental values by the following amounts: LiCl-0.49%, KF-0.51%, RbF-0.54%, SrO-1.2%, NaCl-1.6%, NaF-1.8%, MgSe-1.9%.

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Cohesive Energy of Ionic Crystals within the Framework of Compressible Ion Theory

Cited by 12 publications

References 17 publications

Mechanical stability parameters of chalcogenides and pnictides based optoelectronic materials

Mechanical stability parameters of chalcogenides and pnictides based optoelectronic materials

An empirical model for bulk modulus and cohesive energy of rocksalt‐, zincblende‐ and chalcopyrite‐structured solids

Correlation between ionic charge and ground-state properties in rocksalt and zinc blende structured solids

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