FP-(L)APW + lo study of mechanical stability and electronic behavior of CoGe in B20 structure

Timaoui, M. A.; Bouafia, H.; Sahli, B.; Hiadsi, S.; Abidri, B.; Bouaza, A.; Akriche, A.; Kerroum, D.

doi:10.1515/msp-2017-0051

Artykuł - szczegóły

Tytuł artykułu

FP-(L)APW + lo study of mechanical stability and electronic behavior of CoGe in B20 structure

Autorzy

Timaoui M. A. , Bouafia H. , Sahli B. , Hiadsi S. , Abidri B. , Bouaza A. , Akriche A. , Kerroum D.

Wybrane pełne teksty z tego czasopisma

Identyfikatory

DOI

10.1515/msp-2017-0051

Warianty tytułu

Języki publikacji

Abstrakty

The aim of this work is a theoretical study of structural, elastic, electronic and thermal properties of CoGe compound in B20 structure using All-electron self-consistent Full Potential Augmented Plane Waves plus local orbital “FP(L)APW + lo” within the framework of Density Functional Theory DFT. GGA-PBEsol is the exchange-correlation potential selected in this work. This choice is motivated by the success of this functional in predicting structural and mechanical properties of solids. The values obtained by the study of structural properties are in very good agreement with those found previously. In this work, the elastic constants have been predicted for the first time and the obtained values confirm the mechanical stability of the CoGe compound in its B20 structure. The electronic part of this work shows that CoGe has metallic behavior with a mixed bonding between cobalt and germanium of covalent-metallic type. The effect of temperature and hydrostatic pressure on the lattice parameter - a₀, heat capacity at constant volume - C_V, thermal expansion coefficient - α and entropy - S of the CoGe have been studied using Debye model.

Słowa kluczowe

CoGe DFT FP-(L)APW + lo GGA-PBEsol mechanical stability thermal properties

Wydawca

De Gruyter

Czasopismo

Materials Science Poland

Rocznik

2017

Tom

Vol. 35, No. 3

Strony

548--559

Opis fizyczny

Bibliogr. 52 poz., rys., tab.

Twórcy

autor

Timaoui M. A.

Abdeldjalil.timaoui@univ-usto.dz

Laboratoire de Microscope Electronique et Sciences des Matériaux, Université des Sciences et de la Technologie Mohamed Boudiaf, Département de Génie Physique, BP1505 El m’naouar, Oran, Algérie

autor

Bouafia H.

Laboratoire de Génie Physique, Université Ibn Khaldoun, Tiaret 14000, Algérie
Département des Sciences et de la Technologie, Faculté des Sciences Appliquées, Université Ibn Khaldoun, Tiaret 14000, Algérie

autor

Sahli B.

Laboratoire de Génie Physique, Université Ibn Khaldoun, Tiaret 14000, Algérie

autor

Hiadsi S.

Laboratoire de Microscope Electronique et Sciences des Matériaux, Université des Sciences et de la Technologie Mohamed Boudiaf, Département de Génie Physique, BP1505 El m’naouar, Oran, Algérie

autor

Abidri B.

Laboratoire des Matériaux Magnétiques, Université Djillali Liabés, Sidi Bel-Abbes 22000, Algérie

autor

Bouaza A.

Laboratoire de Génie Physique, Université Ibn Khaldoun, Tiaret 14000, Algérie

autor

Akriche A.

Laboratoire de Microscope Electronique et Sciences des Matériaux, Université des Sciences et de la Technologie Mohamed Boudiaf, Département de Génie Physique, BP1505 El m’naouar, Oran, Algérie

autor

Kerroum D.

Laboratoire de Microscope Electronique et Sciences des Matériaux, Université des Sciences et de la Technologie Mohamed Boudiaf, Département de Génie Physique, BP1505 El m’naouar, Oran, Algérie

Bibliografia

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Typ dokumentu

Bibliografia

Identyfikator YADDA

bwmeta1.element.baztech-a63e277f-ba5e-4295-8293-bfb5219ef2a2