First-Principles Investigation of ThO2
2012 ◽
Vol 535-537
◽
pp. 2531-2534
◽
Keyword(s):
We systematically performed first-principles investigations of the structural properties, electron energy band, and densities of states (DOS) for ThO2. All calculations were carried out using the local density approximation (LDA), generalized gradient approximation (GGA), LDA+U, and GGA+U approaches. We also compared our findings with experimental data and other calculations. The lattice parameter obtained using the GGA+U agrees well with the experimental value.
2009 ◽
Vol 131
(16)
◽
pp. 169903
◽
2008 ◽
Vol 128
(8)
◽
pp. 084705
◽
2008 ◽
Vol 128
(16)
◽
pp. 164718
◽
1998 ◽
Vol 271-273
◽
pp. 339-341
◽
2000 ◽
Vol 445
(2-3)
◽
pp. 495-505
◽
2003 ◽
Vol 109
(1)
◽
pp. 22-35
◽