Erratum: New Ground-State Crystal Structure of Elemental Boron [Phys. Rev. Lett. 117 , 085501 (2016)]

Abstract

This corrects the article DOI: 10.1103/PhysRevLett.117.085501.

Comment on “New Ground-State Crystal Structure of Elemental Boron”

“…1). It has turned out that our total energies of τ-B105 and τ-B106 calculated with PS 2 are identical to the corresponding values reported in Table S1 of the SM of ref [1], while our total energies of α-B12, β-B105, β-B106, and γ-B28 calculated with PS 1 are identical to the corresponding values in the SM for ref [1] (Fig. 1).…”

“…1). This observation strongly suggests that the total energies provided in the SM of ref [1] were obtained with two different pseudopotentials. Finally, we comment on the revised conclusions provided in the Erratum regarding relative stabilities of β-boron and τ-boron at high temperature.…”

“…the ground state of elemental boron is not τ-boron. To understand the source of discrepancy between our results and the results presented in ref [1], we compared the total energies of these systems calculated with VASP, the code that was used to obtain the results of ref [1], using the two different pseudopotentials PS 1 and PS 2 (see Fig. 1).…”

“…Comment on "New Ground-State Crystal Structure of Elemental Boron" Tadashi Ogitsu, 1 In a recent letter, density functional theory (DFT) calculations were carried out on a structure observed by high resolution transmission electron microscopy experiments and used to predict that τ-B is the ground state structure of elemental boron at atmospheric pressure. [1] We have performed DFT total energy calculations on the structures provided in the Supplemental Material (SM) of ref [1] using the same code (VASP v.5.3.5) and calculation conditions used in that work and with two projector-augmented wave pseudopotentials distributed with the VASP code that have different core radius for the projection operator: RMAX = 2.583 (PS 1) and RMAX = 1.732 (PS 2).…”

“…[1] We have performed DFT total energy calculations on the structures provided in the Supplemental Material (SM) of ref [1] using the same code (VASP v.5.3.5) and calculation conditions used in that work and with two projector-augmented wave pseudopotentials distributed with the VASP code that have different core radius for the projection operator: RMAX = 2.583 (PS 1) and RMAX = 1.732 (PS 2). [2][3][4][5] In ref [1], it was reported that the pseudopotential from ref [5] was used for all calculations. An additional set of calculations were performed using PWSCF v5.2.0 [6] with a cutoff energy of 40 Ry using an ultrasoft pseudopotential [7] and with a well converged numbers of k-points.…”