The Electronic, Magnetic and Thermal Properties of Actinide Monocarbides: A first Principles Study

被引：1
|
作者：
Soni, Pooja [1 ,2 ]
Pagare, Gitanjali [2 ]
Rajagopalan, M. [3 ]
Sanyal, Sankar P. [2 ]
机构：
[1] Inst Excellence Higher Educ, Dept Phys, Bhopal 462016, India
[2] Barkatullah Univ, Dept Phys, Bhopal 462026, India
[3] Anna Univ, Ctr Crystal Growth, Madras 600025, Tamil Nadu, India
来源：
SOLID STATE PHYSICS, PTS 1 AND 2 | 2012年 / 1447卷
关键词：
Density functional theory; Debye temperature; Ferromagnetic materials;
D O I：
10.1063/1.4710259
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
A theoretical study on structural, electronic, magnetic and thermal properties of actinide monocarbides AnCs (An= Np and Cm), which crystallize in NaCl-type structure, has been performed using self consistent tight binding linear muffin tin orbital (TB-LMTO) method at ambient as well as at high pressure. Both non-spin and spin polarized calculations have been performed to check the magnetic stability. We observe that both the compounds are metallic in nature and ferro-magnetically stable at ambient pressure. The calculated ground state properties such as lattice constants and bulk modulus are compared with the available results. The Debye temperature is also estimated for the first time.
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收藏
页码：829 / +
页数：2
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