First Principles Computations of Second-Order Elastic Constants (SOEC) and Equations of State of Rutile TiO₂

Table 3

The elastic constants and bulk modulus computational results using the Hartree Fock and DFT LDA, PWGGA, BLYP, B3LYP, and B3PW potentials with basis set 2. All values are in GPA. The numbers within parentheses are percent differences from experiment. (See Sections 2, 3, 5, and 7).

	𝐶11	𝐶12	𝐶13	𝐶33	𝐶44	𝐶66	𝐵
HF	393. (47)	237. (35)	210. (43)	662. (37)	171. (38)	303. (60)	295. (39,28)
LDA	171. (−36)	385. (120)	205. (39)	577. (19)	130. (5)	279. (47)	266. (23,16)
PWGGA	223. (−17)	273. (56)	182. (24)	522. (8)	123. (−1)	246. (29)	237. (12,3)
PBE	220. (−18)	270. (54)	181. (23)	517. (7)	122. (−2)	244. (28)	235. (11,2)
BLYP	260. (−3)	226. (29)	175. (19)	509. (5)	123. (−1)	236. (24)	231. (9,1)
B3LYP	295. (10)	240. (37)	193. (31)	562. (16)	137. (10)	261. (37)	255. (20,11)
B3PW	269. (0)	269. (54)	197. (34)	569. (18)	137. (10)	267. (41)	257. (21,12)
PBE0	267. (−1)	282. (61)	203. (38)	579. (20)	139. (12)	273. (44)	263. (24,14)
Exps. [10, 29, 30, 33]	268.00	175.00	147.00	484.00	124.00	190.00	212.00, 230.00