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On the limitations of the DFT plus U approach to energetics of actinides
Bajaj, Saurabh; Sevik, Cem; Çağın, Tahir; Garay, Andres; Turchi, P. E. A.; Arroyave, Raymundo (Elsevier Science BV, 2012)Scalar-relativistic density functional theory calculations are performed on three phases of Np within the framework of LSDA+U approach. Material properties examined include lattice parameters, atomic volumes, bulk modulus, ...