First-Principles Study of Properties of Alpha Uranium Crystal and Seven Alpha Uranium Surfaces

Table 2

Experimental and calculated elastic constants of uranium (M bar).

Method	C11	C22	C33	C44	C55	C66	C12	C13	C23
GGA-PBE	2.05	1.96	2.94	1.26	1.03	0.86	0.51	0.15	1.02
GGA-RPBE	1.91	1.86	3.33	1.33	1.11	1.04	0.55	0.40	0.98
GGA-PW91	2.39	2.05	3.18	1.34	1.23	0.35	0.53	0.36	1.41
GGA-PAW (DFT)	2.60	2.12	2.85	1.00	1.41	1.23	0.74	0.17	1.35
GGA- PAW (DFT + U)	2.63	1.81	2.71	0.98	1.40	1.23	0.67	0.16	1.15
GGA-PAW (DFT + U + SOC)	2.61	1.97	2.80	1.02	1.41	1.27	0.66	0.16	1.23
GGA-PAW [11]	2.87	2.41	3.16	1.40	1.05	0.96	0.43	0.17	1.10
Expt [23]	2.15	1.99	2.67	1.24	0.73	0.74	0.46	0.22	1.08

Results from CASTEP calculations. From VASP.