Comparative investigations of electronic, mechanical and optical responses of Ra-doping in Barium Titanate for optoelectronic applications: A computational insight

This unique study examined the theoretical pure BaTiO3 and doped Ra (Ba1-xRaxTiO3) impact on electronic, mechanical and optical responses were using Heydscuseria-Ernzerhof screened hybrid functional (HSE06) and generalized gradient approximation (GGA-PBE) with norm-converging pseudopotential approac...

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Autori principali:	Muhammad Moin, Abdul Waheed Anwar, Mehrunisa Babar, Udayabhaskararao Thumu, Anwar Ali
Natura:	Artigo
Lingua:	Inglês
Pubblicazione:	Elsevier 2024-01-01
Serie:	Heliyon
Soggetti:	BTO Refractive index Kleinman coefficient Optical coefficients Born stability
Accesso online:	http://www.sciencedirect.com/science/article/pii/S2405844024006388
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