Band calculations of rare earth and actinide compounds

✍ Scribed by Hisatomo Harima; Shunji Miyahara; Akira Yanase

• Publisher: Elsevier Science
• Year: 1990
• Tongue: English
• Weight: 330 KB
• Volume: 163
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/0921-4526(90)90169-u

✦ Synopsis

The energy-band structures of several rare earth and actinide compounds are calculated self-consistently including spin-orbit interactions using an LAPW method with local density approximation. Measurements of the Fermi surfaces are now proceeding in several institutes for some of these calculated compounds.

Calculated

Fermi surfaces of YCu,, which is the reference material of CeQ, have much correspondence with experimental results. But those of CeNi and LaNi are not in good agreement with the measurements. This disagreement even for LaNi implies that a more precise calculation is necessary beyond the muffin-tin approximation.

The calculated band structures for YbB,,, CeNiSn and related compounds give narrow gaps observed in experiments.