Page 353 - The Effect of Hydrogen and Hydrides - ebook first test

11 = 22 = Δ

33 = Δ + ξ

12 = = 2
21

α



〈0 0 0 1〉 − 

11 = ≡ <1 1 2 ̅ 0> = <1 1 ̅ 0 0> ≡ Δ = 0.0458
22

≡ <0 0 0 1> ≡ Δ + ξ = 0.072; hence (ξ = 0.0262)
33

12 = ≡ 2 ≅ 0.18
21

̅
〈1 0 17〉 − 

11 = 22 ≡ <1 1 2 ̅ 0> = <1 1 ̅ 0 0> = Δ ≅ 0

33 ≡ ≡ Δ + ξ = 0.172;hence (ξ = 0.172)
<1 0 1 ̅ 7>

12 = ≡ 2 ≅ 0.18
21
