Table 2. Calculated TBOD, PBOD, Averaged Partial Charge of Ions, Band Gap (E), Refractive Index (n), and Plasma Frequency (ω_p) in the Simulated FLiBe Salt.

		PBOD (e/Å3)			partial charge (in e)
models	TBOD (e/Å3)	Li–F	Be–F	Li–Li	Li	Be	F	E (eV)	n	ωp (eV)
crystal	0.01959	0.00978	0.00981	0.00000	0.568	0.866	–0.501	7.172	1.264	19.71
T0	0.01718	0.00841	0.00877	0.00000	0.569	0.880	–0.504	6.152	1.211	17.34
T300	0.01662	0.00809	0.00853	0.00000	0.570	0.883	–0.506	6.047	1.208	17.25
T450	0.01617	0.00782	0.00834	0.00001	0.575	0.885	–0.509	5.875	1.207	17.38
T700	0.01559	0.00748	0.00810	0.00001	0.578	0.890	–0.510	5.788	1.206	17.23
T730	0.01552	0.00746	0.00805	0.00001	0.579	0.891	–0.511	5.636	1.203	17.02
T750	0.01516	0.00727	0.00789	0.00001	0.580	0.892	–0.513	5.612	1.201	16.42
T850	0.01489	0.00708	0.00780	0.00001	0.585	0.894	–0.514	5.598	1.199	16.62
T1000	0.01408	0.00669	0.00738	0.00001	0.587	0.898	–0.518	5.033	1.203	16.37
T1500	0.01315	0.00625	0.00688	0.00001	0.591	0.905	–0.522	4.797	1.205	16.21
T2000	0.01284	0.00619	0.00663	0.00001	0.585	0.922	–0.523	3.982	1.210	15.42