First-Principles Calculations Of Structural, Electronic And Elastic Properties Of Tysonite Lanthanum Fluoride (Laf3)

Nyawere, P.W.O; Barasa, Daniel Bem; Nafulawabululu, Elicah

First-Principles Calculations Of Structural, Electronic And Elastic Properties Of Tysonite Lanthanum Fluoride (Laf3)

dc.contributor.author	Nyawere, P.W.O
dc.contributor.author	Barasa, Daniel Bem
dc.contributor.author	Nafulawabululu, Elicah
dc.date.accessioned	2021-09-10T08:48:30Z
dc.date.available	2021-09-10T08:48:30Z
dc.date.issued	2018-06
dc.description.abstract	The structural, electronic and elastic properties of tysonite Lanthanum fluoride (LaF3) have been studied using Density Functional Theory. The lattice constants were calculated and then the values fitted into the energy volume relation using the Birch-Murnaghan third order equation of state. Lattice parameter in this calculations are as follows; a = 7.245Å, c = 7.388Å and c/a = 1.02Å against 7.128Å, 7.329Å and 1.028Å of CASTEP. A band gap of 7.78eV was obtained in comparison to the 9.0eV of experiment and this is because DFT-GGA/LDA is known to underestimate band gaps. The results for elastic constants for the directions C11 = 170.1, C12 = 76.26, C13 = 58.69, C14 = -1.66, C33 = 208.08 and C44 = 33.90. Compared to other theoretical and experimental values, these results are in good agreement.	en_US
dc.identifier.citation	Volume 4~ Issue 1 (2018) pp: 36-40	en_US
dc.identifier.issn	Online) : 2348-2532
dc.identifier.uri	http://repository.rongovarsity.ac.ke/handle/123456789/2347
dc.language.iso	en	en_US
dc.publisher	Journal of Research in Environmental and Earth Science	en_US
dc.rights	Attribution-NonCommercial-ShareAlike 3.0 United States	*
dc.rights.uri	http://creativecommons.org/licenses/by-nc-sa/3.0/us/	*
dc.subject	Structural properties, Tysonite LaF3, band gap, Elastic constants	en_US
dc.title	First-Principles Calculations Of Structural, Electronic And Elastic Properties Of Tysonite Lanthanum Fluoride (Laf3)	en_US
dc.type	Article	en_US