<i>AB INITIO</i> CALCULATION OF THE ELECTRONIC AND MECHANICAL PROPERTIES OF TRANSITION METALS AND THEIR NITRIDES

Li, Chengbin; Li, Mingkai; Fu-Qing, Liu; 詯), X. Fan (言

doi:10.1142/s0217984904006895

Cited by 12 publications

(3 citation statements)

References 26 publications

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“…These concepts are directly associated with the character of the chemical bond and thus provide means for explaining and classifying many basic properties of molecules and solids. Recently [2][3][4][5][6][7][8][9], many theoretical applications have been reported for calculation of the mechanical and optical properties of solid-state compounds. Compounds of the type A II B IV C V 2 and A I B III C VI 2 have attracted considerable attention because of their interesting semiconducting, electrical, structural, mechanical and optical properties.…”

Section: Introductionmentioning

confidence: 99%

Correlation between ionic charge and the mechanical properties of complex structured solids

Verma

Bhardwaj

2006

J. Phys.: Condens. Matter

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An empirical relationship previously introduced by the authors, relating the ground state properties such as bulk modulus and cohesive energy of rock-salt and zinc blende structured solids to the product of their ionic charges, is shown to be applicable with minor modifications to the more complex class of ternary chalcopyrite semiconductors. The bulk moduli of A I B III C VI 2 and A II B IV C V 2 chalcopyrite semiconductors exhibit a linear relationship when plotted on a log-log scale against the nearest neighbour distance d ( Å), but fall on two straight lines according to the product of the ionic charge of the compounds.On the basis of this result a simple bulk modulus-microhardness relationship is proposed and used to estimate the microhardness of these semiconductors.We have applied the proposed relation to A I B III C VI 2 and A II B IV C V 2 chalcopyrite semiconductors and found a better agreement with experimental data than the values found by earlier researchers. The results for bulk modulus differ from the experimental ones by 0% (CuAlS 2 ), 0% (CuGaSe 2 ), 2% (CuGaS 2 ), 4.8% (CuInSe 2 ), 6% (AgGaS 2 ), 6.2% (CdSiP 2 ) and 0% (CdGeAs 2 ).

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Section: Introductionmentioning

confidence: 99%

Correlation between ionic charge and the mechanical properties of complex structured solids

Verma

Bhardwaj

2006

J. Phys.: Condens. Matter

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“…Recently [6,[10][11][12][13][14][15][16][17]41] many theoretical approaches have been reported to determine the value of the bulk modulus of solid-state compounds. Cohen [18] predicted that the zero pressure isothermal bulk modulus B in terms of nearest-neighbour distance d (in Å) for rocksalt type crystal structure compounds might be expressed as…”

Section: Bulk Modulusmentioning

confidence: 99%

“…Rare-earth oxide catalysts may be combined as phosphors for improved cathodoluminophors in colour TV and electro-optic components. In addition they find use in glass making, grinding alloys, composite lasers, phosphor lasers and phosphors [1,2,[10][11][12][13]. The technical development of epitaxial growth in the past few years has provided the possibility for researchers to fabricate man-made materials with expected composition and structure.…”

Section: Introductionmentioning

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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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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AB INITIO CALCULATION OF THE ELECTRONIC AND MECHANICAL PROPERTIES OF TRANSITION METALS AND THEIR NITRIDES

Cited by 12 publications

References 26 publications

Correlation between ionic charge and the mechanical properties of complex structured solids

Correlation between ionic charge and the mechanical properties of complex structured solids

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

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

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