Erratum: Lattice constants from semilocal density functionals with zero-point phonon correction [Phys. Rev. B85, 014111 (2012)]

Abstract

There are small difference between our calculated lattice constants of the soft solids in Table VI and those in Table III. For the soft solids, the curve of energy versus lattice constant is very flat, and the equilibrium lattice constant is hard to resolve. We believe that the results in Table VI are more precise, because for them the integration for the energy was more accurate (accint = 12 in the BAND code) and because these accurate energies were fitted over a narrower range of lattice constants to the chosen equation of state (which is most reliable near equilibrium). In Table III, the energies of the soft solids displayed some small noise and so their equilibrium lattice constants could only be found by fitting to the equation of state over a larger range.

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

“…We found perfect agreement between our results and those obtained by Heyd et al 4 and more recently by Lucero et al 49 These calculations all use the m-6-311G* Gaussian basis with periodic boundary conditions (G-PBC). 25 by using a plane-waves projector augmented wave (PW-PAW) method, and the results obtained by Hao et al 26 by using a mix of Slater-type and numerical orbitals at the quadruple zeta plus quadruple polarization (STO+NO/QZQP) level; see references cited for the details of these methodologies and calculations.…”

“…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. For the four remaining data with B1 structures we estimated from previous work an average ZPAE correction of −0.025 Å (with the largest deviation being within 0.010 Å), and we applied this to the uncorrected experimental data.…”

“…In this work, however, most semiconductors considered have simple isometric structures, such as diamond (A4), zincblende (B3), and rock salt (B1), that are completely specified by a single lattice constant, although we also consider a few wurtzite (B4) structures that require specifying two lattice constants. Lattice constants are usually measured and reported at room temperature; however in our database we used equilibrium values 4,22,25,26 obtained by removing the zero-point anharmonic expansion (ZPAE) contribution as described in Sec. III A of this work; that is, the values correspond to experimentally based estimates of the geometry with the lowest Born-Oppenheimer electronic energy, including nuclear repulsion.…”

Elastic properties of rhombohedral, cubic, and monoclinic phases of LaNiO 3 by first principles calculations

“…On one hand, the ZPAE corrections are straightforwardly applicable only for the cubic systems [42]. On the other hand, ZPAE can expand the equilibrium lattice constant by 1% for light atoms like Li and much less for heavy atoms [43], thus it should not have a noticeable influence on material like LaNiO 3 . What is more, we did not analyse the geometry of cubic and monoclinic phases of LaNiO 3 because of the thermal expansion of the former and internal strains of the latter meaning that the direct Table I.…”

Testing the Jacob's ladder of density functionals for electronic structure and magnetism of rutileVO2

“…Some meta-GGA functionals have been well-developed and tested for various properties of atoms, molecules and solids [17,[19][20][21][22][23][24]. The testing of non-empirically derived meta-GGA functionals for magnetic structures of solid is still very rare.…”