AB INITIO STUDY OF ELECTRONIC AND MAGNETIC STRUCTURE OF INTERMETALLIC RE5Ge3 COMPOUNDS

作者：Djermouni M; Belhadj M; Kacimi S; Zaoui A^*

来源：Modern Physics Letters B, 2011, 25(32): 2427-2438.

DOI：10.1142/S0217984911027649

• Intermetallic compounds
• magnetic properties
• FP-LAPW method
• LDA plus U plus SOC

A series of binary rare-earth metal germanides RE5Ge3 (RE = La, Ce, Pr and Nd) adopting the Mn5Si3-type hexagonal structure is studied. These intermetallic phases show a complex magnetic behavior. Using a modification of the local density approximation (LSDA + U) the magnetic and electronic properties of these compounds are calculated. The spin-orbit coupling (SOC) was included using a full relativistic basis. Besides the structural parameters, bonding characters, total and partial densities of state and band structures are analyzed and compared with the experimental findings.

• 出版日期2011-12-30