Pressure-induced phase transition and electronic structure of curium pnictides: Ab initio calculations
In: Journal of nuclear materials, Jg. 401 (2010), Heft 1-3, S. 60-64
academicJournal
- print, 35 ref
Zugriff:
We report an ab initio calculation of pressure-induced structural phase transition and electronic properties of the NaCl-type Cm-based pnictides namely CmX (X = N, P, As, Sb and Bi). The total energy as a function of volume is obtained by means of self-consistent tight-binding linear muffin tin orbital (TB-LMTO) method by performing spin and non-spin polarized calculation. Magnetically the CmX compounds are stable in ferromagnetic (FM) state and their crystal structure is NaCl-type at ambient condition. From the present study, we predict a structural phase transition from ferromagnetic (FM) NaCl-type (B1 phase) structure to ferromagnetic CsCl-type (B2 phase) structure for curium pnictides in the pressure range of 51.0-10.0 GPa (CmN to CmBi). The pressure-induced transition is found to be first order. The band structure and density of states (DOS) are plotted in FM-B1 phase and FM-B2 phase. Apart from this the ground-state properties like magnetic moment, lattice parameter and bulk modulus are calculated and compared with the available theoretical and experimental results.
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Pressure-induced phase transition and electronic structure of curium pnictides: Ab initio calculations
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Autor/in / Beteiligte Person: | SINGH, A ; SRIVASTAVA, V ; AYNYAS, M ; SANYAL, S. P |
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Zeitschrift: | Journal of nuclear materials, Jg. 401 (2010), Heft 1-3, S. 60-64 |
Veröffentlichung: | Amsterdam: Elsevier, 2010 |
Medientyp: | academicJournal |
Umfang: | print, 35 ref |
ISSN: | 0022-3115 (print) |
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