Ab Initio Investigation of Uranium Monochalcogenides
We present ab initio investigation of the electronic structure and magnetic properties of uranium monochal-cogenides: US, USe, UTe. The calculations were performed by using the recently developed LDA+U+SO method in which both Coulomb and spin-orbit interactions have been taken into account in rotationally invariant form. We discuss the problem of choice of the Coulomb interaction value. The calculated  easy axes agree with those experimentally observed. The electronic configuration 5f3 was found for all uranium compounds under investigation.
J. E. Medvedeva et al., "Ab Initio Investigation of Uranium Monochalcogenides," Pis'ma v Zhurnal Eksperimental'noi i Teoreticheskoi Fiziki, Springer Verlag, Jan 2010.
The definitive version is available at https://doi.org/10.1134/S0021364010090110
Council, President, Russian Federation for Support of Young Scientists & Leading Scientific Schools
Ministry of Education and Science of the Russian Federation
Netherlands Organization for Scientific Research
Federal Agency for Science Innovation (Russia)
Russian Foundation for Basic Research
Soviet Union. Russian Academy of Sciences. Ural Division and Siberian Branch
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01 Jan 2010