Application of generalized gradient-corrected density functionals to iron

Abstract

Rapid Communications are intended for the accelerated publication of important new results and are therefore given priority treatment both in the editorial once and in production A. Rapid Communication in Physical Review B should be no longer than 4 printed pages and must be accompanied by an abstract Pa. ge proofs are sent to authorsThe electronic structure and total energy of iron are calculated for the fcc and bcc crystal structures using the linear muffin-tin orbital method in the atomic-sphere approximation (LMTO-ASA). Results obtained using the recently proposed gradient-corrected density functional of Perdew and %ang (PW91) are presented and are compared to those obtained with the local-(spin-) density approximation (LSDA). It is found that substantially better agreement with measured quantities for both structural and electronic properties is achieved with the P%91 approximation than~ith the LSDA.

Structural and magnetic properties of NiCxand NiNx(x=0toFang1, Sluiter2, Huis3 et al. 2012Phys. Rev. B

“…The generalized gradient approximation (GGA), formulated by Perdew, Burke, and Ernzerhof (PBE), 35 was employed for the exchange and correlation energy terms because the GGA describes spin-polarized transition metals and compounds better than the local-density approximation (LDA). 36,37 The cutoff energy of the wave functions was 550 eV, and the cutoff energies of the augmentation functions were 700 eV for carbides and nitrides. The electronic wave functions were sampled on -centered grids, 38 16 × 16 × 24, 16 × 12 × 16, and 12 × 12 × 16 in the first Brillouin zone (BZ) of θ -Ni 3 X, of 3R-Ni 3 X, and of hcp-Ni 3 X y (0 y 1), respectively.…”

Structural, electronic, and magnetic properties of iron carbideFe7C3phases from first-principles theory

“…34,35 The generalized gradient approximation ͑GGA͒ was employed for the exchange and correlation energy terms, 36 since it proved that the ͑spin-polarized͒ GGA approximation describes spinpolarized Fe better than the ͑spin-polarized͒ local-density approximation ͑LDA͒. 37 The cutoff energy of the wave functions was 500.0 eV. The cutoff energy of the augmentation functions was 644.5 eV.…”

Theory of the structural phases of group 5B–6B metals and their transport properties

“…Using DFT in the GGA formalism, the correct bcc ground state of Fe has been predicted, a feat that the LDA formalism is unable to accomplish. 5 The total energy per unit cell was calculated as a function of the c tetragonal lattice constant at constant experimental volume for all the studied elements at T = 0 K. All calculations were begun by defining a unit cell, which was subsequently divided into non-overlapping atomic sphere and interstitial regions. represented by the GMAX parameter, was chosen to be 14 bohr -1 .…”