Abstract
Measurements of the short-range-order (SRO) diffuse scattered intensity show peaks at the 〈11/20〉 and 〈100〉 points in V and V, respectively, although the stable ground state in both systems (D) is a 〈11/20〉-type structure. Mean-field theory predicts 〈11/20〉 SRO in both materials, in contradiction with experiment for V. The 〈100〉-type SRO in V has been explained previously as a non-mean-field effect. Via a combination of first-principles total-energy calculations and Monte Carlo simulated annealing, we show that non-mean-field effects are insufficient to explain the observed SRO of V. However, the inclusion of electronic excitations leads to a temperature dependence in the interaction energies which correctly explains both the SRO and phase stability in V and V.
- Received 24 March 1994
DOI:https://doi.org/10.1103/PhysRevB.49.16058
©1994 American Physical Society