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Electronic and structural properties of rare earth pnictides

Ramakant Bhardwaj

Ramakant Bhardwaj

India
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Bhardwaj, Ramakant
  
27 avr. 2016
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Catégorie d'article: Research Article
Publié en ligne: 27 avr. 2016
Pages: 45 - 52
Reçu: 27 mars 2015
Accepté: 19 déc. 2015
DOI: https://doi.org/10.1515/msp-2016-0026
Mots clés
© 2016 Wroclaw University of Technology
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Fig. 1

Variation of total energy with relative volume of NaCl and CsCl phases for AmBi
Variation of total energy with relative volume of NaCl and CsCl phases for AmBi

Fig. 2

Variation of total energy with relative volume of NaCl and CsCl phases for CfBi
Variation of total energy with relative volume of NaCl and CsCl phases for CfBi

Fig. 3

Variation of enthalpies in B1 and B2 phases for AmBi
Variation of enthalpies in B1 and B2 phases for AmBi

Fig. 4

Variation of enthalpies in B1 and B2 phases for CfBi
Variation of enthalpies in B1 and B2 phases for CfBi

Fig. 5

Electronic band structure (BS) and total density of states of AmBi in NaCl phas
Electronic band structure (BS) and total density of states of AmBi in NaCl phas

Fig. 6

Electronic band structure (BS) and total density of states of AmBi in CsClCl phase
Electronic band structure (BS) and total density of states of AmBi in CsClCl phase

Fig. 7

Partial density of states (PDOS) in the NaCl and CsCl phase of AmBi
Partial density of states (PDOS) in the NaCl and CsCl phase of AmBi

Fig. 8

Electronic band structure (BS) and total density of states of CfBi in NaCl phase
Electronic band structure (BS) and total density of states of CfBi in NaCl phase

Fig. 9

Electronic band structure (BS) and total density of states of CfBi in CsCl phase
Electronic band structure (BS) and total density of states of CfBi in CsCl phase

Fig. 10

Partial density of states (PDOS) in the NaCl and CsCl phase of CfB
Partial density of states (PDOS) in the NaCl and CsCl phase of CfB

Calculated equilibrium lattice parameter a (A°), bulk modulus B (GPa), number of f-states at the Fermi level Nf(states/Ry cell) and volume collapse of AmBi and CmBi_

PropertiesAmBiCfBi
NaCl-typeCsCl-typeNaCl-typeCsCl-type
Lattice parameter (A˚ )
Present6.13.57636.023.71
Exp.6.3 [8]6.4 [8]
Bulk modulus (GPa)
Present75.4558.38102.2266.62
Exp.75 [10]105 [10]
Nf(states/Ry cell)
Present730.18730.521020.781024.91
Exp.
Structural phase transition pressure (GPa)
Present14.711.8
Exp.15 [10]11 - 12 [10]
Others16 [11], 15.6 [12]11.2 [11], 11.5 [12]
V/V0
Present11.26.5
Exp.12 [10]7 [10]
Others10 [11], 10.8 [12]11 [11] 7.6 [12]
Langue:
Anglais
Périodicité:
4 fois par an
Sujets de la revue:
Sciences des matériaux, Sciences des matériaux, autres, Nanomatériaux, Matériaux fonctionnels et intelligents, Caractérisation et propriétés des matériaux
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