0133534 - FZU-D 20010229 RIV US eng J - Journal Article
Kuneš, Jan - Novák, Pavel - Schmid, R. - Blaha, P. - Schwarz, K.
Electronic structure of fcc Th: spin- orbit calculation with 6p_1/2 local orbital extension.
Physical Review. B. Roč. 64, - (2001), s. 153102-1-153102-3. ISSN 0163-1829
Grant - others:CZ-AT(XX) project No.KONTAKT 1999/21
Institutional research plan: CEZ:A02/98:Z1-010-914
Keywords : actinide compounds * ab initio electronic structure calculations
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 3.070, year: 2001

We extend the basis set of the second variational step by including relativistic p_{1/2 local orbitals for the destribution of the 6p states. Our results show that the additional p}1/2 local orbitals significantly improve the description of actinides.
Permanent Link: http://hdl.handle.net/11104/0031499