Lattice and electronic properties of strongly correlated PuCoGa5 based on first principles calculations and thermodynamic modelling / Filanovich A. N.,Povzner A. A. // PHYSICA B-CONDENSED MATTER. - 2017. - V. 527, l. . - P. 16-20.

ISSN/EISSN:

0921-4526 / 1873-2135

Type:

Article

Abstract:

In the framework of density functional theory method, the ground state energy of the PuCoGa5 compound is calculated for different values of the unit cell volume. The obtained data were incorporated into the thermodynamic model, which was utilized to calculate the temperature dependencies of thermal and elastic properties of PuCoGa5. The parameters of the developed model were estimated based on data of ab initio phonon spectrum. The Gruneisen parameters, which characterize degree of anharmonicity of the acoustic and optical phonons, are obtained. Using experimental data, non-lattice contributions to the coefficient of thermal expansion and heat capacity are determined. The nature of observed anomalies of the properties of PuCoGa5 is discussed, in particular, the possibility of a valence phase transition.

Author keywords:

Thermodynamic simulations; Ab initio calculations; Thermodynamic properties; Heat capacity; Phonon anharmonicity; Superconductors SUPERCONDUCTIVITY; TRANSITION; FEATURES; VERSION; GIBBS2

DOI:

10.1016/j.physb.2017.09.119

Web of Science ID:

ISI:000415632300003

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	DEC 15
Publisher	ELSEVIER SCIENCE BV
Address	PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Language	English
EISSN	1873-2135
Keywords-Plus	SUPERCONDUCTIVITY; TRANSITION; FEATURES; VERSION; GIBBS2
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	a.n.filanovich@urfu.ru a.a.povzner@urfu.ru
Funding-Acknowledgement	Ministry of Education And Science of Russian Federation {[}3.9521.2017/8.9]
Funding-Text	The results were obtained in the framework of the task of The Ministry of Education And Science of Russian Federation, Contract 3.9521.2017/8.9.
Number-of-Cited-References	20
Journal-ISO	Physica B
Doc-Delivery-Number	FM9ZR