Elastic constants and their variation by pressure in the cubic PbTiO3 compound using IRelast computational package within the density functional theory

Q: How can I download an article?

To download an article from SID, first log in to the site, search for the article title, and click on the 'Download Article' option.

Q: How can I download an ISI article?

To download an ISI article on SID, enter the keyword or article title in the search bar, view the relevant results, click on the desired article, and select the 'Download Article' option.

Q: How can I access the SID database?

To access the SID database, visit SID.ir, create an account, and log in to access scientific resources.

Q: Is downloading articles from SID free?

Some articles on SID are available for free, while others require payment. Details are specified on the article's page.

Ebrahimi Jaberi r.; Nematollahi j.; Gharagoozloo h.; JALALI ASADABADI S.; JAMAL M.

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

Journal Paper

Paper Information

Journal: Iranian Journal of Physics Research Year:2019 | Volume:19 | Issue:1 Page(s): 37-48

Download Full-Text

Persian Verion

View:

407

Download:

Cites:

Information Journal Paper

Title

Elastic constants and their variation by pressure in the cubic PbTiO3 compound using IRelast computational package within the density functional theory

Author(s)

Keywords

density functional theoryQ2

band structureQ2

density of statesQ1

elastic constantsQ1

sound velocitiesQ1

Abstract

In this paper, we study the structural and electronic properties of the cubic PbTiO3 compound by using the density functional theory. For the calculation of band structure and density of states, we use the modiﬁ ed Becke– Johnson exchange potential proposed by Tran and Blaha (TB-mBJ), including the relativistic spin-orbit coupling (SOC). The results obtained from TB-mBJ functional and SOC calculations show that the calculated band gap is 2. 18 eV. IRelast computational package is very recently implemented into the WIEN2k code and can be used to calculate the elastic constants of the crystal structures, where IR stands for Iran. We calculate the elastic constants of this compound by the IRelast code using the PBE-GGA, PBEsol-GGA, LDA, BPW91 and Engel-Vosko functionals. Then, by these elastic constants, we obtain some other related physical quantities such as shear constant, bulk modulus, Young’ s modulus and Poisson’ s ratio. Furthermore, we calculate the ductility of the compound under question. The calculated ductility shows that our compound is formable and not fragile. The effect of pressure on the elastic constants shows that C11, C12 and C44 are increased as the pressure is raised inside the considered pressure interval. Furthermore, the longitudinal and transverse sound velocities are derived for the compound using its calculated elastic constants. The results, therefore, show that the sound velocities, like elastic constants, are increased as pressure is raised.

Cites

No record.

References

No record.

Cite

APA: Copy

Ebrahimi Jaberi, r., Nematollahi, j., Gharagoozloo, h., JALALI ASADABADI, S., & JAMAL, M.. (2019). Elastic constants and their variation by pressure in the cubic PbTiO3 compound using IRelast computational package within the density functional theory. IRANIAN JOURNAL OF PHYSICS RESEARCH, 19(1 ), 37-48. SID. https://sid.ir/paper/1467/en

Vancouver: Copy

Ebrahimi Jaberi r., Nematollahi j., Gharagoozloo h., JALALI ASADABADI S., JAMAL M.. Elastic constants and their variation by pressure in the cubic PbTiO3 compound using IRelast computational package within the density functional theory. IRANIAN JOURNAL OF PHYSICS RESEARCH[Internet]. 2019;19(1 ):37-48. Available from: https://sid.ir/paper/1467/en

IEEE: Copy

r. Ebrahimi Jaberi, j. Nematollahi, h. Gharagoozloo, S. JALALI ASADABADI, and M. JAMAL, “Elastic constants and their variation by pressure in the cubic PbTiO3 compound using IRelast computational package within the density functional theory,” IRANIAN JOURNAL OF PHYSICS RESEARCH, vol. 19, no. 1 , pp. 37–48, 2019, [Online]. Available: https://sid.ir/paper/1467/en

Related Journal Papers