P-V-T equation of state and thermoelastic properties of shortite Na2Ca2 (CO3)2 from first principles
Theoretical study of structural, thermodynamic and dynamic properties of the double Na-Ca carbonate, shortite, was carried out with density functional theory. Local density approximation (LDA) and generalized gradient approximation in the Perdew-Burke-Ernzerh of (PBE) parameterization were used. Ca...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Academician Ye.A. Buketov Karaganda University
2017-12-01
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| Series: | Қарағанды университетінің хабаршысы. Физика сериясы |
| Subjects: | |
| Online Access: | https://phs.buketov.edu.kz/index.php/physics-vestnik/article/view/203 |
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