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

Table 1

Equilibrium lattice parameters (in Å), bulk modulus (in GPa), and total energy E (in eV) of uranium crystal.

Method				Bulk modulus
GGA-PBE	2.854	5.869	4.955	114.524	−5615.273
GGA-RPBE	2.826	5.962	4.898	132.124	−5616.184
GGA-PW91	2.833	5.653	5.041	127.813	−5618.287
GGA-PAW (DFT)	2.781	5.731	4.941	124.156	−5615.932
GGA- PAW (DFT + U)	2.817	5.805	5.005	130.243	−5616.027
GGA- PAW (DFT + U + SOC)	2.871	5.982	5.014	124.736	−5616.723
Expt [22]	2.836	5.866	4.936	115	—
FP [23]	2.845	5.818	4.996	130	—
PP [24]	2.809	5.447	4.964	—	—

means results from CASTEP calculations. means results from VASP calculations.