Erratum: Calculation of the lattice constant of solids with semilocal functionals [Phys. Rev. B<b>79</b>, 085104 (2009)]

Haas, P.; Tran, Fabien; Blaha, Peter

doi:10.1103/physrevb.79.209902

Cited by 257 publications

(323 citation statements)

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“…However, the LDA gives in general better results for the structural parameters of conventional III-V compounds in comparison with experimental data. 33 Although the GGA method determines a lattice parameter larger then the experimental ones, the internal parameter we find is still negative: We obtain a value of ε = −7 × 10 −4 . The value for ε computed for bulk wurtzite does therefore only marginally depend on the used exchange-correlation functional, is clearly negative, and agrees within a factor of 2 with the value derived from XRD measurements of nanowires.…”

Section: Theorymentioning

confidence: 97%

Unit cell structure of the wurtzite phase of GaP nanowires: X-ray diffraction studies and density functional theory calculations

et al. 2013

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We present structural characterization of the wurtzite crystal structure of GaP nanowires, which were recently shown to have a direct electronic band gap. The structural parameters of the wurtzite phase do consist of two lattice parameters and one internal degree of freedom, determining the Ga-P bond length along the c direction. Using density functional theory calculations, we study the influence of the internal degree of freedom on the band structure. By synchrotron x-ray diffraction studies near the Ga-K edge we determine the lattice parameters a = 3.8419Å and c = 6.3353Å as well as the internal degree of freedom u = 0.37385 with high accuracy. We find that different Ga-P bond lengths are not equal, in contrast to the case in the zinc blende bulk phase. As a result, a spontaneous polarization is predicted for wurtzite GaP.

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Section: Theorymentioning

confidence: 97%

Unit cell structure of the wurtzite phase of GaP nanowires: X-ray diffraction studies and density functional theory calculations

et al. 2013

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“…As discussed in Section III, the LDA approach to calculate the harmonic and anharmonic IFCs tends to overbind atoms [57], and corrections for zero-point and non-zero temperature atomic motion [58] account for only a small fraction of the difference. For most of the systems examined in this work excellent agreement with the experimental phonon dispersions (see figures in the Appendix) is achieved in spite of this underestimation of the lattice constants.…”

Section: Indium-v Compoundsmentioning

confidence: 99%

Ab initiothermal transport in compound semiconductors

2013

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We use a recently developed ab initio approach to calculate the lattice thermal conductivities of compound semiconductors. An exact numerical solution of the phonon Boltzmann transport equation is implemented, which uses harmonic and anharmonic interatomic force constants determined from density functional theory as inputs. We discuss the method for calculating the anharmonic interatomic force constants in some detail, and we describe their role in providing accurate thermal conductivities in a range of systems. This first-principles approach obtains good agreement with experimental results for well-characterized systems (Si, Ge, and GaAs).We determine the intrinsic upper bound to the thermal conductivities of cubic aluminum-V, gallium-V, and indium-V compounds as limited by anharmonic phonon scattering. The effects of phonon-isotope scattering on the thermal conductivities are examined in these materials and compared to available experimental data. We also obtain the lattice thermal conductivities of other technologically important materials, AlN and SiC. For most materials, good agreement with the experimental lattice thermal conductivities for naturally occurring isotopic compositions is found. We show that the overall frequency scale of the acoustic phonons and the size of the gap between acoustic and optic phonons play important roles in determining the lattice thermal 2 conductivity of each system. The first-principles approach used here can provide quantitative predictions of thermal transport in a wide range of systems. 63.20.kg,

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“…For the elements of group IVA with diamond structure (C, Si, and Ge), the trend previously found for LSDA, GGAs, and the TPSS MGGA (see Refs. 38,60 ) applies to the revTPSS as well: The overestimation of the revTPSS lattice constants with respect to experiment increases with the nuclear charge Z, from 0.005Å for C, to 0.018Å for Si, and then to 0.038Å for Ge. For the lattice constants of the transition-metal elements, revTPSS is comparable to PBEsol.…”

Section: B Lattice Constants Bulk Moduli and Cohesive Energies Of mentioning

confidence: 99%

Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method

et al. 2011

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The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized-gradient-approximation (MGGA) and its revised version, the revTPSS, are implemented self-consistently within the framework of the projector-augmented-wave (PAW) method, using a plane wave basis set.Both TPSS and revTPSS yield accurate atomization energies for the molecules in the AE6 set, better than those of the standard Perdew-Burke-Ernzerhof (PBE) generalized-gradientapproximation. For lattice constants and bulk moduli of 20 diverse solids, revTPSS performs much better than PBE, and on average as well as PBEsol and Armiento-Mattsson (AM05), GGAs designed for solids. The latter two overestimate the atomization energies for molecules to an unacceptable degree. However, the revTPSS presents only a slight improvement over PBEsol for the prediction of cohesive energies for solids, and some deterioration with respect to PBE. We also study the magnetic properties of Fe, for which both TPSS and revTPSS predict the right ground-state solid phase, the ferromagnetic body-centered-cubic (bcc) structure, with an accurate magnetic moment.

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Erratum: Calculation of the lattice constant of solids with semilocal functionals [Phys. Rev. B79, 085104 (2009)]

Cited by 257 publications

References 0 publications

Unit cell structure of the wurtzite phase of GaP nanowires: X-ray diffraction studies and density functional theory calculations

Unit cell structure of the wurtzite phase of GaP nanowires: X-ray diffraction studies and density functional theory calculations

Ab initiothermal transport in compound semiconductors

Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method

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