Effective ionic charge and bulk modulus scaling in rocksalt-structured rare-earth compounds

Jayaraman, A.; Batlogg, B.; Maines, R. G.; Bach, H.

doi:10.1103/physrevb.26.3347

Cited by 112 publications

(49 citation statements)

References 9 publications

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“…Krishnan-Roy theory [35], Jayaraman et al [36] and Sirdeshmukh and Subhadra [37] found that substantially reduced ionic charges must be used to get better agreement with experimental values. Ionic charge depends on the number of valence electrons.…”

Section: Cohesive Energymentioning

confidence: 98%

“…The effective nearest-neighbor distance (d) of the compound has been evaluated by taking the geometric mean of the two. 4 Curves between the ground-state properties and nearest-neighbor distance Jayaraman et al [36] have examined the bulk-modulus-volume relationship in rocksalt-structured solids. They observe that in the plots of log B 0 and log V 0 ; the divalent and trivalent chalcogenides lie on lines nearly parallel to the line for the alkali halides.…”

Section: Cohesive Energymentioning

confidence: 99%

“…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%

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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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Section: Cohesive Energymentioning

confidence: 98%

Section: Cohesive Energymentioning

confidence: 99%

Section: VImentioning

confidence: 99%

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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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“…Krishnan-Roy theory [26], Jayaraman et al [27] and Sirdeshmukh et al [28] found that substantially reduced ionic charges must be used to get better agreement with experimental values. The crystal ionicity of chalcopyrite compounds exhibits a linear relationship when plotted against nearest-neighbor distance, C chalcopyrites: C chalcopyrites:…”

Section: Introductionmentioning

confidence: 98%

Electronic and optical properties of zinc blende and complex crystal structured solids

Verma

Bhardwaj

2006

Physica Status Solidi (b)

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The dielectric description of ionicity developed by Phillips and Van Vechten has been successfully employed in a wide range of semi-conductors and insulators. However, the applicability of this Phillips and Van Vechten (PV) dielectric analysis has been limited to only the simple A N B 8-N compounds, which contain only one type of bond. Levine has extended the theory of PV to multi bond and complex crystals. Levine's theory of ionicity has been used to calculate the various bond parameters for the chalcopyrites. In this paper a simple method based on the product of ionic charge and nearest-neighbor distance of solids, is proposed for the calculation of ionic gap (E c ), average energy gap (E g ), crystal ionicity (f i ) and dielectric constant (ε) of zinc blende (A We find the ionic gap (E c ) and average energy gap (E g ) are inversely related to product of ionic charge and nearest-neighbor distance. Our evaluated values are in excellent agreement with the values reported by different researchers.

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“…The electronic structure and optical properties of these compounds (BaX; X ¼ Se, S, Te) were investigated in previous experimental [5,6] and theoretical studies [3,[7][8][9][10]. The phase transition behavior from NaCl (B1) to CsCl (B2) structures were also studied extensively.…”

Section: Introductionmentioning

confidence: 99%

First principles study of barium chalcogenides

Gökoğlu

2008

Journal of Physics and Chemistry of Solids

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a b s t r a c tIn this study, ab initio calculation results of the vibrational properties and elastic parameters as well as characteristic Debye temperature and Poisson's ratios of two barium chalcogenides, BaSe and BaS, which crystallize in NaCl-type structure, were presented. Calculations were based on plane wave basis sets together with ultrasoft pseudopotentials in the framework of density functional theory (DFT) with generalized gradient approximation. Phonon dispersion spectra were obtained using the first principles linear response approach of the density functional perturbation theory (DFPT). The detailed total energy calculations were performed in order to obtain elastic constants using distortions on cubic phase. The calculated structural, elastic, and thermal parameters of BaSe and BaS systems agree well with the available experimental data and theoretical calculations.

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Effective ionic charge and bulk modulus scaling in rocksalt-structured rare-earth compounds

Cited by 112 publications

References 9 publications

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

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

Electronic and optical properties of zinc blende and complex crystal structured solids

First principles study of barium chalcogenides

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