Ab initio calculations of structural, phonon and thermal properties of Co2MnGe and Co2MnSi

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FAZELI KISOMI ALI; MOUSAVI SEYED JAVAD

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

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Journal: JOURNAL OF RESEARCH ON MANY BODY SYSTEMS Year:2018 | Volume:8 | Issue:17 Page(s): 95-102

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Title

Ab initio calculations of structural, phonon and thermal properties of Co2MnGe and Co2MnSi

Author(s)

FAZELI KISOMI ALI | MOUSAVI SEYED JAVAD | Issue Writer Certificate

Keywords

quasi-harmonic Debye-Einstein modelQ1

phonon propertiesQ1

Co2MnGe and Co2MnSiQ1

Abstract

In this paper, structural, phonon and thermal properties of Co2MnGe and Co2MnSi were calculated and compared with each other. Structural properties of these alloys have a good agreement with other experimental and theoretical works. By using density functional perturbation theory and Quantum Espresso package, phonon dispersion calculation in different directions has been done. Calculation of total and partial phonon density of states demonstrated that by increasing of mass of atoms their contributions decrease at higher frequencies. Also, calculations of specific heat at constant volume and Debye temperature by quasi-harmonic Debye-Einstein model and GIBBS2 package were performed by considering only phonon contribution in the temperatures ranging 0K to 900K which have a good consistency with other theoretical studies. Specific heat at low temperatures has T3behavior, while it tends to saturation limit at high temperatures. Debye temperature decreases by increasing temperature slowly.

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APA: Copy

FAZELI KISOMI, ALI, & MOUSAVI, SEYED JAVAD. (2018). Ab initio calculations of structural, phonon and thermal properties of Co2MnGe and Co2MnSi. JOURNAL OF RESEARCH ON MANY BODY SYSTEMS, 8(17 ), 95-102. SID. https://sid.ir/paper/243758/en

Vancouver: Copy

FAZELI KISOMI ALI, MOUSAVI SEYED JAVAD. Ab initio calculations of structural, phonon and thermal properties of Co2MnGe and Co2MnSi. JOURNAL OF RESEARCH ON MANY BODY SYSTEMS[Internet]. 2018;8(17 ):95-102. Available from: https://sid.ir/paper/243758/en

IEEE: Copy

ALI FAZELI KISOMI, and SEYED JAVAD MOUSAVI, “Ab initio calculations of structural, phonon and thermal properties of Co2MnGe and Co2MnSi,” JOURNAL OF RESEARCH ON MANY BODY SYSTEMS, vol. 8, no. 17 , pp. 95–102, 2018, [Online]. Available: https://sid.ir/paper/243758/en

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