Cohesive energy of zincblende (AIIIBV and AIIBVI) structured solids

Verma, Ajay Singh; Sarkar, Bijit Kumar; Jindal, V. K.

doi:10.1007/s12043-010-0105-9

Cited by 17 publications

(15 citation statements)

References 21 publications

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“…1 indicating linear increase for both the alloys. The experimental values of E coh are 5.40, 6.36, 4.93 and 5.71 eV/pair for ZnSe, ZnS, CdSe and CdS, respectively [11]. These well reconcile with our calculation i.e.…”

Section: Resultssupporting

confidence: 89%

Optical, Vibrational and Structural Properties of ZnS[sub x]Se[sub 1−x] and CdS[sub x]Se[sub 1−x] alloys

Swarnkar¹,

Paliwal²,

Galav³

et al. 2011

AIP Conference Proceedings

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A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane J. Chem. Phys. 138, 184705 (2013); 10.1063/1.4803479Structural properties of bulk Pd0.085Cu0.44Ag0.475 ternary alloy AIP Conf.Abstract. Optical, vibrational and structural properties of II-VI ternary alloys, ZnS x Se 1-x and CdS x Se 1-x are presented in this work. The estimates of elastic constants and vibrational frequencies are provided following the empirical pseudopotential method. The alloying effects are modeled through the virtual and modified virtual crystal approximation. Elastic constants are computed by combining both the VCA and MVCA with the Harrison bond orbital model. The band gaps for a number of alloys are computed to evaluate the refractive index (n) from Moss formula. We give the longitudinal ω LO (0), transverse ω TO (0) optical frequency, static frequency (ε 0 ), high frequency (ε ∞ ) dielectric constant and pressure derivatives of ε 0 , ε ∞ , ω LO (0) and ω TO (0). Moreover, photo-elastic constants are also computed applying the Keating model and prescription of Davydov and Tikhonov.

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Section: Resultssupporting

confidence: 89%

Optical, Vibrational and Structural Properties of ZnS[sub x]Se[sub 1−x] and CdS[sub x]Se[sub 1−x] alloys

Swarnkar¹,

Paliwal²,

Galav³

et al. 2011

AIP Conference Proceedings

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“…At the bottom of Figure are shown two projections of our initial cluster, where each of the 12 internal atoms is bound to 4 atoms of the opposite type and each of the 60 surface atoms is bonded to 3 atoms of the opposite type. The bond lengths vary from 2.58 to 2.78 Å, that is, around the bond length values of 2.62 and 2.63 Å in bulk CdSe with the zinc blende and wurtzite lattices, respectively. , This cluster can be considered as a seed cluster in the growth of zinc blende CdSe QDs.…”

Section: Resultsmentioning

confidence: 92%

Structure and Properties of a (CdSe)₆@(CdSe)₃₀Cluster Doped with Mn Atoms

2015

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The structure and properties of a (CdSe) 6 @(CdSe) 30 cluster doped with one or two Mn atoms are studied using density functional theory. Geometrical structure optimizations are performed using relativistic effective core potentials for Se and Cd atoms and with an all-electron description for Mn atoms. The (CdSe) 6 core corresponds to a zinc blende bulk-type structure and each shell atom is connected to three atoms of the opposite type. We considered different Mn-substitutions of a single Se and Cd atom, substitutions of two Cd atoms with two Mn atoms, as well as additions of one and two Mn atoms to the (CdSe) 6 @(CdSe) 30 cluster. We found that an antiferromagnetic singlet state of the Mn 2 Cd 4 Se 6 @(CdSe) 30 cluster possesses the Fermi contact coupling constants which are close in the absolute value to the experimental ESR value. In the Cd-substituted clusters, the binding energies of Mn atoms are found to be appreciably larger than the binding energies of Cd atoms in the initial cluster, which explains the high miscibility of Mn in bulk CdSe. Experimental observations of drastic changes in the magnetic behavior of Mndoped Q-dots after the annealing can be explained from the results of our calculations of total energy as a function of total spin.

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“…Unfortunately, to the best of our knowledge, there are no another data available in the literature on the Cauchy discrepancy parameter for BX (X= As, Sb) compounds to make comparison. For cubic crystals, the Cauchy coefficient and Born ratio (C a and B o ) are also related respectively to the elastic stiffness constants by the following relations [26] …”

Section: Cauchy Discrepancy Parameter Cauchy Coefficient Born Ramentioning

confidence: 99%

Empirical study of elastic properties of BX (X = As, Sb) materials

Daoud¹

2015

IJSW

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The principal goal of this work is the prediction of elastic properties of Boron-Arsenide (BAs) and Boron-Antimonide (BSb) materials by means of some emperical formulas and with the help of two experimental physical quantities (the bond length and the bulk modulus which are taken from the literature for BAs material and the bond length only for BSb material). The homopolar and heteropolar energies, the bonding-antibonding energy gap, the covalency, the elastic constants, the Kleinman parameter, the Cauchy discrepancy in elastic constant, the Cauchy coefficient, the Born ratio, the cohesive energy and finally the Knoop microhardness are predicted and analyzed in comparison with the available theoretical data of the literature. Our obtained results are in general in agreement with other previous theoretical data.

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Cohesive energy of zincblende (AIIIBV and AIIBVI) structured solids

Cited by 17 publications

References 21 publications

Optical, Vibrational and Structural Properties of ZnS[sub x]Se[sub 1−x] and CdS[sub x]Se[sub 1−x] alloys

Optical, Vibrational and Structural Properties of ZnS[sub x]Se[sub 1−x] and CdS[sub x]Se[sub 1−x] alloys

Structure and Properties of a (CdSe)₆@(CdSe)₃₀Cluster Doped with Mn Atoms

Empirical study of elastic properties of BX (X = As, Sb) materials

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Cohesive energy of zincblende (AIIIBV and AIIBVI) structured solids

Cited by 17 publications

References 21 publications

Optical, Vibrational and Structural Properties of ZnS[sub x]Se[sub 1−x] and CdS[sub x]Se[sub 1−x] alloys

Optical, Vibrational and Structural Properties of ZnS[sub x]Se[sub 1−x] and CdS[sub x]Se[sub 1−x] alloys

Structure and Properties of a (CdSe)6@(CdSe)30Cluster Doped with Mn Atoms

Empirical study of elastic properties of BX (X = As, Sb) materials

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Structure and Properties of a (CdSe)₆@(CdSe)₃₀Cluster Doped with Mn Atoms