year 10, Issue 1 (Journal of Acoustical Engineering Society of Iran 2022)
مجله انجمن علوم صوتی ایران (مهندسی صوتیات سابق) 2022, 10(1): 67-73 |
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Salehi H, Hasankazem A. Ab-initio study of the structural and phononic properties sodium hydroxide (Research Article). مجله انجمن علوم صوتی ایران (مهندسی صوتیات سابق) 2022; 10 (1) :67-73
URL: http://joasi.ir/article-1-234-en.html
URL: http://joasi.ir/article-1-234-en.html
Abstract: (845 Views)
In this work the structural phase stability and phononic properties of sodium hydroxide compound have been reported. The calculations have been performed using the pseudo potential method with plane wave based on density functional theory (DFT). Local density approximation (LDA) and generalized gradient approximation (GGA) have been used for modeling the exchange-correlation potential. Negative frequencies have been observed to indicate system instability. The calculated results are in good accordance with existing theoretical and experimental data.
Keywords: Density Function Theory, NaOH, Orthorhombic phase, Structural stability, Phononic properties.
Type of Study: Research |
Subject:
Sonophysics
Received: 2022/01/20 | Accepted: 2022/03/4 | Published: 2022/09/22
Received: 2022/01/20 | Accepted: 2022/03/4 | Published: 2022/09/22
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