<abstract xmlns="http://www.w3.org/1999/xhtml"><p>Lattice dynamic and mechanical properties of hypothetical RbC and SrC compounds were investigated using the ab-initio pseudopotential method and a linear response scheme. The lattice dynamics was studied in the framework of the density functional perturbation theory (DFPT). The dynamical and mechanical stability of the hypothetical RbC and SrC compounds was proved in their equilibrium B1 structure. In addition, the same stability was confirmed in the B3 phase. The thermodynamic properties were also investigated. They exhibited the same trend in both phases, and followed the Debye model. These results were confirmed in the ferromagnetic state, which makes the investigated compounds promising candidates in the spintronic field.</p></abstract>

Lattice dynamic and mechanical properties of hypothetical RbC and SrC compounds were investigated using the ab-initio pseudopotential method and a linear response scheme. The lattice dynamics was studied in the framework of the density functional perturbation theory (DFPT). The dynamical and mechanical stability of the hypothetical RbC and SrC compounds was proved in their equilibrium B1 structure. In addition, the same stability was confirmed in the B3 phase. The thermodynamic properties were also investigated. They exhibited the same trend in both phases, and followed the Debye model. These results were confirmed in the ferromagnetic state, which makes the investigated compounds promising candidates in the spintronic field.

First-principles study of mechanical, vibrational and thermodynamic properties of magnetic XC compounds (X = Rb, Sr)

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Lattice dynamic and mechanical properties of hypothetical RbC and SrC compounds were investigated using the ab-initio pseudopotential method and a linear...

First-principles study of mechanical, vibrational and thermodynamic properties of magnetic XC compounds (X = Rb, Sr)

Pubblicato online: 31 ott 2017

Pagine: 463 - 469

Ricevuto: 23 giu 2016

Accettato: 04 set 2017

DOI: https://doi.org/10.1515/msp-2017-0079

Parole chiave
alkaline-earth metal carbides, ferromagnetism, elasticity, phonon, thermodynamics

© 2017

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

First-principles study of mechanical, vibrational and thermodynamic properties of magnetic XC compounds (X = Rb, Sr)

Pubblicato online: 31 ott 2017

Pagine: 463 - 469

Ricevuto: 23 giu 2016

Accettato: 04 set 2017

DOI: https://doi.org/10.1515/msp-2017-0079

Parole chiavealkaline-earth metal carbides, ferromagnetism, elasticity, phonon, thermodynamics

© 2017

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Parole chiave
alkaline-earth metal carbides, ferromagnetism, elasticity, phonon, thermodynamics