Elastic and piezoelectric constants of the cuprous halides

Hanson, R. C.; Hallberg, John; Schwab, C.

doi:10.1063/1.1654230

Cited by 131 publications

(40 citation statements)

References 17 publications

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“…2 the calculated bulk modulus as a function of pressure. I n this case, the equilibrium value (Bth = 463 kbar) is larger than that measured by Hanson et al [17] (Bexp = 380 kbar). However, the experimental value which we deduce from the data of [16] for P = 22.2 kbar is above the theoretical value (Fig.…”

Section: Pv Relations For Cucl and Cuicontrasting

confidence: 61%

First‐Principles Calculation of Deformation Potentials of Copper Halides

Christensen

1984

Physica Status Solidi (b)

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Self-consistent, relativistic LM TO band structure calculations, using the local-density approximation, are performed for strained CuCl and CuI crystals in the zinc-blende structure. Equilibrium volumes and bulk moduli are derived. Calculations for uniaxially strained crystals are used to deduce deformation potentials for splitting of the r,,-state (top of the valence band) with and without spin-orbit coupling (SO). In case of trigonal strain, these quantities are calculated as a function of the internal-strain parameter 5. It is shown that the deformation potentials can be evaluated by moving the potentials obtained by one self-consistent calculation for the unstrained crystal to the lattice positions of the strained crystal. The inclusion of SO is important in the calculation of the trigonal-shear deformation potentials but affects only slightly those for tetragonal strain.Selbstkonsistente, relativistische LMTO-Bandstrukturrechnungen werden in der Lokal-DichteNaherung fur deformierte CuCl-und CuJ-Kristalle mit Zinkblendestruktur durchgefuhrt. Gleichgewichtsvolumina und Kompressionsmodule werden bestimmt. Rechnungen fur uniaxial deformierte Kristalle liefcrn die Deformationspotentiale fur die Aufspaltung des r,,-Valenzzustandes mit und ohne Spin-Bahn-Kopplung. Fur trigonale Verzerrungen werden die Deformationspotentiale als Funktion des Parameters der inneren Deformation C berechnet. Es zeigt sich, daB die Deformationspotentiale ermittelt werden konnen, indem man die Potentiale, die selbstkonsistent fur den undeformierten Kristall bestimmt werden, an die Gitterpositionen des defarmierten Kristalls verschiebt. Die Berucksichtigung der Spin-Bahn-Kopplung ist wichtig bei der Berechnung der Deformationspotentiale fur trigonale Verzerrungen, aber nur von geringem EinfluB im Falle von tetragonalen Verzerrungen.

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Section: Pv Relations For Cucl and Cuicontrasting

confidence: 61%

First‐Principles Calculation of Deformation Potentials of Copper Halides

Christensen

1984

Physica Status Solidi (b)

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“…The deformation potential of E g , a g , is determined to be 0.50(2) eV by a least-squares fitting with a linear expression to the experimental data. Table 1 lists the experimental and calculated values of B 0 , dE g /dP, and a g of SrSi 2 together with the experimental values of other semiconductors, such as b-FeSi 2 [11,12], Si [13e15], GaAs [16e18], and CuCl [19,20]. The calculated values of SrSi 2 were obtained from the values of the pressure, volume, and energy gap described in Ref.…”

Section: Resultsmentioning

confidence: 99%

Pressure effect on the electrical resistance of SrSi2

Imai¹,

Naka²,

Abe³

et al. 2007

Intermetallics

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“…The resulting p-d hybridisation significantly changes the physical properties of copper halides compared with other members of the A N B 8−N series. Extensive experimental [6][7][8][9][10][11] and theoretical [12][13][14][15] studies have been performed on the copper halides. * Corresponding author.…”

Section: Introductionmentioning

confidence: 99%

First-principle calculations of the fundamental properties of CuBr_xI₁₋_xternary alloy

et al. 2015

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Ab initio full-potential linearised augmented plane wave (FP-LAPW) method within density functional theory is applied to study the effect of composition on the structural, electronic and thermodynamic properties of CuBr x I 1−x ternary alloy. The structural properties at equilibrium are investigated by using the new form of generalised gradient approximations that are based on the optimisation of total energy. For band structure calculations, both Engel-Vosko and modified Becke-Johnson of the exchange-correlation energy and potential, respectively, are used. Deviation of the lattice constants from Vegard's law and the bulk modulus from linear concentration dependence are observed. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers. On the other hand, the thermodynamic stability of this alloy was investigated by calculating the excess enthalpy of mixing Hm as well as the phase diagram by calculating the critical temperatures. A numerical first-principle calculations of the elastic constants as function of pressure is used to calculate C 11 , C 12 and C 44 .

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Elastic and piezoelectric constants of the cuprous halides

Cited by 131 publications

References 17 publications

First‐Principles Calculation of Deformation Potentials of Copper Halides

First‐Principles Calculation of Deformation Potentials of Copper Halides

Pressure effect on the electrical resistance of SrSi2

First-principle calculations of the fundamental properties of CuBr_xI₁₋_xternary alloy

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Elastic and piezoelectric constants of the cuprous halides

Cited by 131 publications

References 17 publications

First‐Principles Calculation of Deformation Potentials of Copper Halides

First‐Principles Calculation of Deformation Potentials of Copper Halides

Pressure effect on the electrical resistance of SrSi2

First-principle calculations of the fundamental properties of CuBrxI1−xternary alloy

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First-principle calculations of the fundamental properties of CuBr_xI₁₋_xternary alloy