Výzkum pokročilých materiálů / Research advanced materials (RAM)

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Recent Submissions

Novák, Matyáš , Cimrman, Robert , Lukeš, Vladimír , Rohan, Eduard , Vackář, Jiří
Mixing algorithms for fixed-point iterations in self-consistent electronic structure calculations

In ab-initio calculations of electronic structure and material properties within the density-functional theory (DFT) framework, a self-consistent stationary state of a many-electron system is sought by a fixed-point iteration of Kohn-Sham equations, the so called DFT loop. One of the key com...

Azam, Sikander A. , Irfan, Muhammad Faisal , Abbas, Zeesham , Khan, Saleem Ayaz , Kityk, Iwan V. , Kanwal, Tanzila , Sohail, Mohammad , Muhammad, Shabbir , Al-Sehemi, Abdullah Ghodran M.
Effect of S and Se replacement on electronic and thermoelectric features of BaCu2GeQ4 (Q ¼ S, Se) chalcogenide crystals

For the Quaternary Chalcogenides BaCu2GeQ4 (Q ¼ S, Se) optoelectronic, structural and transport properties are explored using accurate all electrons FPeLAPW [full potential linearized augmented plane wave] method. The lattice constants calculated theoretically are established to be in fine agreement&#...

Subhan, Fazle , Azam, Sikander A. , Khan, Gulzar , Irfan, Muhammad Faisal , Muhammad, Shabbir , Al-Sehemi, Abdullah Ghodran M. , Naqib, S. H. , Khenata, Rabah , Khan, Saleem Ayaz , Kityk, Iwan V. , Amin, Bin
Elastic and optoelectronic properties of CaTa2O6 compounds: Cubic and orthorhombic phases

Using first principles density functional theory (DFT) simulations, the structural, electronic, optical and elastic properties of CaTa2O6 oxide for cubic and orthorhombic phases are studied by highly accurate (FPLAPW) method within the GGA+U approximation. The calculated lattice parameters are consist...