Table 1 Structure transitions of compressed Gold below room temperature predicted by previous DFT calculations using pseudopotential (PP), full-potential (FP), spin-orbit coupling (SO), all-electron linear combinations of Gaussian-type orbitals-fitting-function (LCGTO-FF), linear augmented plane wave (LAPW), and the machine learning accelerated canonical sampling (MLACS) methods with LDA and GGA XC functionals.
References | Structure transitions | Transition pressure (GPa) | DFT-method (XC) |
|---|---|---|---|
fcc\(\rightarrow\)dhcp\(\rightarrow\)hcp | 250, >600 | PP-PAW (LDA) | |
fcc\(\rightarrow\)ABCACB\(\rightarrow\)dhcp\(\rightarrow\)hcp | 620, 650, 780 | PP-PAW (LDA) | |
| Â | fcc\(\rightarrow\)ABCACB\(\rightarrow\)hcp | 220, 480 | FLAPW+lo (LDA) |
fcc\(\rightarrow\)hcp | 241 | FP-LMTO (LDA) | |
| Â | fcc\(\rightarrow\)hcp | 200 | FP-LMTO (GGA) |
fcc\(\rightarrow\)hcp\(\rightarrow\)bcc | 151, 400 | FP-LMTO+SO (GGA) | |
fcc\(\rightarrow\)hcp | 350 | LCGTO-FF (LDA) | |
| Â | fcc\(\rightarrow\)hcp | 410 | LCGTO-FF (GGA) |
fcc\(\rightarrow\)hcp\(\rightarrow\)bcc | 255, 475 | FP-LMTO (LDA) | |
| Â | fcc\(\rightarrow\)hcp\(\rightarrow\)bcc | 240, 505 | FP-LMTO (GGA) |
| Â | fcc\(\rightarrow\)hcp\(\rightarrow\)bcc | 200, 520 | FP-LMTO+SO (GGA) |
fcc\(\rightarrow\)hcp\(\rightarrow\)bcc | 500, 1000 | PP-PAW(LDA)+(MLACS) | |
Present work | fcc\(\rightarrow\)hcp\(\rightarrow\)bcc | 175, 384 | PP-PAW (GGA) |
