Estimates of isothermal bulk moduli for group iva crystals with the zincblende structure

Yean, D. H.; Riter, J. R.

doi:10.1016/0022-3697(71)90014-x

Cited by 67 publications

(12 citation statements)

References 11 publications

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“…Basis-set errors associated with a small basis are reasonable, with the large basis stabilizing the defects by at most 0.2 eV in all cases. The lattice constant, bulk modulus, and cohesive energy obtained using a 36-Ry cutoff energy and these pseudopotentials for an eight-atom unit cell of SiC are 0.438 nm, 2.22 Mbar, and 6.58 eV, respectively, in 3C-SiC, which are in excellent agreement with experimental data 27 and other DFT calculations. 5,28 Typically, the calculations are performed in 32-, 64-, and 128-atom unit cells with a fixed volume ͑lattice constant of 0.438 nm͒, depending on defect configurations.…”

Section: Introductionsupporting

confidence: 76%

Ab initioand empirical-potential studies of defect properties in3C−SiC

et al. 2001

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Density functional theory ͑DFT͒ is used to study the formation and properties of native defects in 3C-SiC. Extensive calculations have been carried out to determine the formation of point defects and the stability of self-interstitials. Although there is good agreement in the formation of vacancies and antisite defects between the present study and previous calculations, a large disparity appears in the formation of self-interstitials. The most favorable configurations for C interstitials are ͗100͘ and ͗110͘ dumbbells, with formation energies from 3.16 to 3.59 eV, and the most favorable Si interstitial is Si tetrahedral surrounded by four C atoms, with a formation energy of 6.17 eV. The present DFT results are also compared with those calculated by molecular dynamics ͑MD͒ simulations using the Tersoff potentials, with parameters obtained from the literature. The formation energies of vacancies and antisite defects obtained by MD calculations are in good agreement with those obtained by DFT calculations. However, the MD calculations yield different results for interstitials energies and structures that depend on the cutoff distances used in the Tersoff potentials. The results provide guidelines for evaluating the quality and fit of empirical potentials for large-scale simulations of irradiation damage and defect migration processes in SiC.

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Section: Introductionsupporting

confidence: 76%

Ab initioand empirical-potential studies of defect properties in3C−SiC

et al. 2001

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“…To determine the final defect configurations and the energy barriers for defect formation, the relaxation of the corresponding atomic configurations was carried out with a 2 Â 2 Â 2 k-point sampling and double-basis sets plus polarization orbitals. With these parameters, the calculated lattice parameter a 0 ¼ 4:36 # A and the bulk modulus B ¼ 226 GPa were found to be in good agreement with the experimental values of 4.36 Å and 224 GPa [21], respectively. The formation energies of intrinsic defects and defect configurations are also in good agreement with previous theoretical calculations [22].…”

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confidence: 69%

Defect-Enhanced Charge Transfer by Ion-Solid Interactions in SiC using Large-ScaleAb InitioMolecular Dynamics Simulations

Gao

Xiao

et al. 2009

Phys. Rev. Lett.

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Large-scale ab initio molecular dynamics simulations of ion-solid interactions in SiC reveal that significant charge transfer occurs between atoms, and defects can enhance charge transfer to surrounding atoms. The results demonstrate that charge transfer to and from recoiling atoms can alter the energy barriers and dynamics for stable defect formation. The present simulations illustrate in detail the dynamic processes for charged defect formation. The averaged values of displacement threshold energies along four main crystallographic directions are smaller than those determined by empirical potentials due to charge-transfer effects on recoil atoms.

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“…Convergence behavior of the static lattice constant a, (au), bulk modulus 6, (kbar), the derivative of the bulk modulus with respect to the pressure Bb, and the ground-state energy 67"'" (Ry) with respect to the number of special points; the total energy 8 ( V ) was calculated using a kinetic-energy cutoff of 40 converged. The numerical uncertainties are less than 0.05% for the lattice constant a, and 2% for the bulk modulus €3, .…”

Section: Table 111mentioning

confidence: 99%

Ab initio calculation of structural, lattice dynamical, and thermal properties of cubic silicon carbide

Karch

Pavone

Windl

et al. 1995

Int J of Quantum Chemistry

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We present first-principles calculations of the structural, lattice dynamical, and thermal properties as well as Raman results for cubic silicon carbide (3C Sic). The plane-wave pseudopotential approach to density functional theory (DET) in the local density approximation has been used to calculate the equilibrium properties of 3C Sic, i.e., the ground-state energy, the band structure, the valence electron density, the lattice constant, the bulk modulus, its pressure derivative, and the ionicity factor of the chemical bonds. The linear-response theory within DET has been used to obtain the phonon frequencies, the eigenvectors, and the mean-square atomic displacements. Furthermore, we calculated the mode Gruneisen parameters, the internal-strain parameter, the elastic constants, the Born effective charge, and the high-frequency dielectric constant. The specific heat at constant volume and at constant pressure, the thermal expansion coefficient, the temperature dependence of the lattice constant, and that of the isothermal and adiabatic bulk modulus have been derived within the quasi-harmonic approximation. Finally, the second-order Raman spectrum of 3C Sic has been calculated using phenomenological polarizability coefficients and ab initio frequencies and eigenvectors. 0 1995 John Wiley Kr Sons, Inc.

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Estimates of isothermal bulk moduli for group iva crystals with the zincblende structure

Cited by 67 publications

References 11 publications

Ab initioand empirical-potential studies of defect properties in3C−SiC

Ab initioand empirical-potential studies of defect properties in3C−SiC

Defect-Enhanced Charge Transfer by Ion-Solid Interactions in SiC using Large-ScaleAb InitioMolecular Dynamics Simulations

Ab initio calculation of structural, lattice dynamical, and thermal properties of cubic silicon carbide

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