Optical Properties of Al- and Zr-Doped Rutile Single Crystals Grown by Tilting-Mirror-Type Floating Zone Method and Study of Structure-Property Relationships by First Principle Calculations

Table 1

Comparison of calculated structural parameters , , and , binding energy , ground state energy , bulk modulus , shear modulus , and band gap with experiment.

	Expt.	PWGGA	CASTEP this work
	TiO2	TiO2	TiO2	Al : TiO2	Zr : TiO2
(Å)	4.59^a	4.63^d	4.64	4.64	4.65
(Å)	2.96^a	2.98^d	2.96	2.98	2.97
	0.305	0.305^d	0.305	0.305	0.305
(kJ/mol.)	−1915^a	−2054^d	−2048	−2022	−2042
(eV)			−4963	−4937	−4956
(GPa)	216^b	223^d	201	204	214
(GPa)			123	118	123
(eV)	3.03^c	1.90^d	1.88	1.94	1.85

^aReference [5].
^bReference [6].
^cReference [7].
^dReference [8].