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Electronic and structural properties of rare earth pnictides

Ramakant Bhardwaj
Ramakant Bhardwaj
   | 27 kwi 2016
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Article Category: Research Article
Data publikacji: 27 kwi 2016
Zakres stron: 45 - 52
Otrzymano: 27 mar 2015
Przyjęty: 19 gru 2015
DOI: https://doi.org/10.1515/msp-2016-0026
Słowa kluczowe
© 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]
eISSN:
2083-134X
Język:
Angielski
Częstotliwość wydawania:
4 razy w roku
Dziedziny czasopisma:
Materials Sciences, other, Nanomaterials, Functional and Smart Materials, Materials Characterization and Properties
Kanał RSS czasopisma