BARC/PUB/2012/1177

 
 

Study of bulk modulus, volume, energy, lattice parameters and magnetic moments in rare earth hexaborides using density functional theory

 
     
 
Author(s)

Sandeep; Ghimire, M. P.; Rai, D. P.; Patra, P. K.; Mohanty, A. K.; Thapa, R. K.
(NPD)

Source

Journal of Physics-Conference Series, 2012. Vol. 377 (1): pp. 12084

ABSTRACT

We have calculated the theoretical lattice parameters, Bulk modulus, volume, energy, lattice parameters and magnetic moments for RB6 (R=La, Ce, Pr and Sm) of CaB6 type crystal structure with space group Pm3m using full potential linearized augmented plane wave (FP-LAPW) method. The bulk modulus was found to be 9.56 % higher for LaB6 and 2.4% lower for CeB6 compared to the experimental results Gupta et al. [4] and Ogita et al [5]. Magnetic moments for LaB6, CeB6 were found in qualitative agreement with the earlier reported results. The results based on generalized gradient approximation (GGA) were found and compared with local spin density approximation (LSDA) results for CeB6 and SmB6 as well.

 
 
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