Lattice parameters of ZnO from 4.2° to 296°K

Reeber, Robert R.

doi:10.1063/1.1658600

Cited by 189 publications

(92 citation statements)

References 23 publications

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“…The subset databases are identified as follows: r S(13): thirteen semiconductors that have been widely used for testing density functionals: C, Si, Ge, SiC, BP, BAs, AlP, AlAs, β-GaN, GaP, GaAs, InP, InAs. For twelve of the lattice constants in S(13) we used the correction for ZPAE estimated by Hao et al, while the corrected experimental datum for InSb was taken from Schimka et al 25 For the other semiconductors we corrected the data from the experimental references provided by Heyd et al 4 and the ZnO datum 32 by estimating the ZPAE based on a statistical analysis of previous studies. 22,25,26 We noticed that the value of the ZPAE correction for semiconductors with B3 structures is on average −0.010 Å (with the largest deviation being within 0.002 Å), and we applied this estimate of the correction to the remaining uncorrected experimental data of semiconductors with B3 structures.…”

Section: Test Set and Computational Detailsmentioning

confidence: 99%

“…We trimmed the SC/40 database by deleting seven of the semiconductors for which there are no experimental values for either the lattice constant, the bandgap, or both and three semiconductors for which we had serious difficulties in obtaining converged self-consistent field solutions, even using a very high number of k points. This leaves 30 semiconductors, to which we added ZnO data 32,33 because of its importance in applications, [34][35][36][37][38] and strong theoretical interest, [39][40][41][42][43] for a total of 31 semiconductors. We then created two databases, SLC34 with 34 semiconductor lattice constants and SBG31 with 31 semiconductor bandgaps.…”

Section: Test Set and Computational Detailsmentioning

confidence: 99%

See 1 more Smart Citation

Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors

Peverati¹,

Truhlar²

2012

The Journal of Chemical Physics

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The recently developed SOGGA11 and M11-L density functionals have been tested for the prediction of bandgaps and lattice constants by comparing to databases containing 31 bandgaps and 34 lattice constants. To make a comparative assessment we also test several other density functionals against the same databases; in particular, we test the local spin density approximation, PBE, PBEsol, SOGGA, TPSS, revTPSS, and M06-L local density functionals and the HSE screened-exchange hybrid nonlocal density functional; and for a subset of 13 lattice constants we also compare the mean errors to those of the AM05 and WC local density functionals and the HISS and HSEsol nonlocal density functionals. The tests show that, of the ten functionals tested against all 65 data, the SOGGA, PBEsol, and HSE functionals are the most accurate for lattice constants, whereas the HSE, M11-L, and M06-L density functionals are the most accurate for bandgaps. However, the SOGGA11 density functional is the most accurate generalized gradient approximation for bandgaps.

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Section: Test Set and Computational Detailsmentioning

confidence: 99%

Section: Test Set and Computational Detailsmentioning

confidence: 99%

Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors

Peverati¹,

Truhlar²

2012

The Journal of Chemical Physics

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“…Crystalline lattice of ZnO in the most common wurtzite-type phase is essentially anisotropic [9,10,11] that is reflected in its piezoelectric [12,13] and pyroelectric [14] properties. The wurtzite structure has a hexagonal unit cell with two lattice parameters, a and c, and belongs to the space group of P 6 3 mc (No.…”

Section: Introductionmentioning

confidence: 99%

Temperature dependence of the local structure and lattice dynamics of wurtzite-type ZnO

et al. 2014

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Temperature-dependent (10-300 K) Zn K-edge EXAFS spectra for polycrystalline wurtzite-type ZnO were analysed using ab initio multiple-scattering theory and taking into account anisotropy of the crystallographic structure and thermal disorder. We employed two different simulation approaches: classical molecular dynamics (MD) and reverse Monte Carlo coupled with evolutionary algorithm (RMC/EA method). The accuracy of several forcefield models, which are commonly used in the MD simulations of bulk and nanostructured ZnO, was tested based on a comparison between the experimental and simulated Zn K-edge EXAFS spectra. It was found that available force-field models fail to describe accurately many-atom distribution functions. More accurate solution was obtained by the RMC/EA method, which allowed us also to resolve the non-equivalent groups of atoms in the first two coordination shells around absorbing Zn atom and to follow the changes of structural parameters with temperature variation. It was found that upon increasing temperature the structure of ZnO becomes more anisotropic due to the increase of internal parameter u of the oxygen Wyckoff position (2b) and related Zn 0 -O 2 distances.

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“…The temperature-related frequency shifts between 6 K and 300 K were: 1.6 cm −1 , 0.5 cm −1 , and 4 cm −1 , for A 1 (TO), E 1 (TO), and LO, respectively. The thermal frequency change coefficients φ = d ln(ω)/dT near the room temperature were calculated: [11], one can obtain the Grüneisen parameter: γ = φ/β. These parameters were 2, 0.1, 1.1, and 3.2 for A 1 (TO), E 1 (TO), E H 2 , and LO, respectively.…”

Section: Measurements and Discussionmentioning

confidence: 99%

Anharmonic Optical Phonon Effects in ZnO Nanocrystals

et al. 2011

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Zinc oxide (ZnO) is a very promising material for optoelectrical devices operating at the short-wavelength end of the visible spectral range and at the near UV. The Raman scattering studies of ZnO heterolayers formed by isothermal annealing show sharp phonon lines. In addition to the A1(TO), E1(TO), E H 2 , and E1(LO) one-phonon lines, we observed two-phonon lines identified as:, and 2LO at 332, 541, and 1160 cm −1 , respectively (at room temperature). The identification of the E H 2 − E L 2 peak was confirmed by its thermal dependence. Temperature dependent measurements in the range 6-300 K show that the phonon frequencies decrease with temperature. The E H 2 peak is at energy 54.44 meV (439.1 cm −1 ), at 4 K and due to phonon-phonon anharmonic interaction, its energy decreases to 54.33 meV (438.2 cm −1 ) at room temperature. The Grüneisen parameter found for this oscillation mode was γ E2H = 1.1 at about 300 K. The intensity of the E H 2 − E L 2 peak increases strongly with temperature and this dependence can be described by the Bose-Einstein statistics with activation energy of 13.8 meV (nearly equal to the energy of the E L 2 phonon).

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Lattice parameters of ZnO from 4.2° to 296°K

Cited by 189 publications

References 23 publications

Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors

Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors

Temperature dependence of the local structure and lattice dynamics of wurtzite-type ZnO

Anharmonic Optical Phonon Effects in ZnO Nanocrystals

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