Výsledky vyhledávání - "Nadia Luqman"

DFT-based study of the structural, optoelectronic, mechanical and magnetic properties of Ti3AC2 (A = P, As, Cd) for coating applications

Autor: R. M. Arif Khalil, Muhammad Iqbal Hussain, Nadia Luqman, Fayyaz Hussain, Anwar Manzoor Rana, Muhammad Saeed Akhtar, Rana Farhat Mehmood

Publikováno v: RSC Advances. 12:4395-4407

The first-principles approach has used the Perdew–Burke–Ernzerhof exchange-correlation functional of generalized gradient approximation along with the Hubbard parameter to study various properties of titanium-based MAX materials Ti3AC2 (A = P, As

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::18e71a3c757ce810aa7b1447f2622758
https://doi.org/10.1039/d1ra07856a

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Computational study of TbMn2O5 and Tb2MnCoO6 to probe the structural, vibrational and optoelectronic properties using PBE + U functional

Autor: Nadia Luqman, Muhammad Iqbal Hussain, Anwar Manzoor Rana, Ayesha Batool, R.M. Arif Khalil, Fayyaz Hussain

Publikováno v: Optik. 241:166835

The structural, electronic, vibrational and optical properties of TbMn2O5 and Tb2MnCoO6 have been studied by using density functional implemented into CASTEP and GULP codes. The geometry optimization is achieved using PBE-functional in CASTEP code. S

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0193f290b259e53daac82296a3180e9b
https://doi.org/10.1016/j.ijleo.2021.166835

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