year 11, Issue 1 (Journal of Acoustical Engineering Society of Iran 2023)
مجله انجمن علوم صوتی ایران (مهندسی صوتیات سابق) 2023, 11(1): 66-72 |
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Salehi H, Azizi M. Calculation of structural and phononic properties of LaLi3Sb2 compound using pseudopotential method (Research Article). مجله انجمن علوم صوتی ایران (مهندسی صوتیات سابق) 2023; 11 (1) :66-72
URL: http://joasi.ir/article-1-259-en.html
URL: http://joasi.ir/article-1-259-en.html
Abstract: (1034 Views)
In this paper, structural parameters such as lattice constants, bulk modulus, derivative of bulk modulus, also phonon properties and density of phonon states of LaLi3Sb2 composition with trigonal crystal structure (space group p31m) have been discussed. The calculations have been done in the framework of the density functional theory and with the pseudopotential method in the Local Density Approximation (LDA) by the Quantum Espresso Software. The value of the bulk modulus, obtained in the LDA approximation is equal B= 49 GPA. The phonon spectrum of LaLi3Sb2 composition shows that 50% of the branches are located in the frequency range of 0-140 cm-1, which includes both optical and acoustic modes, and there is not any frequency gap observed in this range. At higher frequencies, only optical mode and frequency gap were observed. The examination of the phonon density of states showed that the heavy atoms, La and Sb only play a role in low frequencies and have no effect in high frequencies, where only the optical mode were observed, but Li atom plays a significant role in all frequencies, especially high frequencies.
Type of Study: Research |
Subject:
Sonophysics
Received: 2023/01/20 | Accepted: 2023/09/2 | Published: 2023/09/1
Received: 2023/01/20 | Accepted: 2023/09/2 | Published: 2023/09/1
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