LDA and GGA Investigations of Some Ground-State Properties and the Compton Profile of Copper with the All-Electron MAPW Method

Table 1

Ground-state magnitudes for different exchange correlation functionals and both choices of the core. 5740 𝑘⃗ points within the irreducible wedge, QMXSQ=15.5 a.u. vwn: LDA functionals according Vosko et al. [3], pbe: GGA functionals according Perdew et al. [5], pw91: GGA functionals according Perdew et al. [4], and KKR: KKR results [31].

	𝑎0(Bohr)	𝐸tot,0(Ryd)	𝐵(GPa)	𝛾
[Ar]vwn	6.7147	−3275.901665	168.48	4.37
[Ne]vwn	6.7158	−3275.902062	170.14	5.00
[Ar]pbe	7.0450	−3280.834029	88.30	8.59
[Ne]pbe	6.9195	−3280.844962	116.12	4.80
[Ar]pw91	7.0394	−3281.643558	106.62	6.11
[Ne]pw91	6.9103	−3281.654645	117.89	4.80
KKR	6.76	−3275.768	155
exp	6.8087		142.03	4.9