Electronic and structural properties of rare earth pnictides

• Autorzy: Bhardwaj R.

Identyfikatory

DOI

10.1515/msp-2016-0026

• Języki publikacji: EN

Abstrakty

EN

In the present paper structural and electronic properties of rare earth pnictides have been presented. The present calculation has been performed using self-consistent tight binding linear muffin tin orbital (TB-LMTO) method within the local density approximation (LDA). The studied compounds undergo a structural phase transition from NaCl-type structure to CsCl-type structure. The electronic band structure and density of states of the pnictides have been reported. The equilibrium lattice parameter a (A), bulk modulus B (GPa), number of f-states at the Fermi level N_f (states/Ry cell) and volume collapse of AmBi and CmBi have also been reported. The calculated equilibrium structural parameters are in good agreement with the available experimental results.

Słowa kluczowe

EN

electronic band structure; electronic properties; phase transition; density of states

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2016
• Tom: Vol. 34, No. 1
• Strony: 45--52
• Opis fizyczny: Bibliogr. 21 poz., rys., tab.

Twórcy

autor

Bhardwaj R.

• Department of Basic Science, Technocrats Institute of Technology, Bhopal (MP) 462023, India

Bibliografia

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Uwagi

Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę.