2004/03/16 by S. Jalali Asadabadi, S. Jalali-Asadabadi, Hadi Akbarzadeh +1 · 27 citations
Chemistry · Materials Science · Physics and Astronomy · #Chemistry #Condensed matter physics #Density functional theory #Electric field #Electric field gradient #Electronic structure #Impurity #Lattice (music) #Local-density approximation #Magnetic and transport properties of perovskites and related materials #Materials science #Mineralogy #Physical chemistry #Physics #Physics of Superconductivity and Magnetism #Polarization (electrochemistry) #Quantum mechanics #Rare earth #Rare-earth and actinide compounds #Spin density #Spin polarization #cond-mat.str-el
paper · pdf · doi:10.1016/j.physb.2004.01.153
published in Physica B Condensed Matter 349(1-4), 76-83 (Elsevier BV) · 14 Pages, 3 Figures, 5 Tables
openalex publication_date 2004/03/16 · arxiv created 2007/01/24 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We investigated the effect of spin polarization on the structural properties and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn3 (R=Sm, Eu, Gd) and RIn3 (R=Tm, Yb, Lu) compounds. The calculations were performed self-consistently using the scalar-relativistic full potential linearized augmented plane wave method. The local density approximations (LDA) and generalized gradient approximation without spin polarization (GGA) and with spin polarization (GGA+SP) to density functional theory were applied. In addition to that we performed some calculations within open core treatment (GGA+open core). It is clearly seen that GGA+SP is successful in predicting the larger lattice parameter and the dramatic drop of EFG for R=(Eu, Yb) relative to other rare earth compounds. This is an indication that spin splitting generated by spin polarization without any modification, is capable of treating properly the highly correlated f electrons in these systems.