Ab initio determination of the ground-state properties of Ca2MgSi2O7 åkermanite
✍ Scribed by Caracas, Razvan; Gonze, Xavier
- Book ID
- 115520596
- Publisher
- The American Physical Society
- Year
- 2003
- Tongue
- English
- Weight
- 532 KB
- Volume
- 68
- Category
- Article
- ISSN
- 1098-0121
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Elastic and thermoelastic constants of large single crystals of Ca 2 MgSi 2 O 7 and Ca 2 ZnSi 2 O 7 have been derived from ultrasonic resonance frequencies of plane-parallel plates and their shift upon variation of temperature, respectively. In addition, coefficients of thermal expansion and dielect
The potential energy, quadrupole moments and di[~ole polarisabilities have been calculated at the full valence space CASSCF level using a [8s6p3d] basis for the ground X'l-lg state of O~-as a function of internuclear distance. Vibrationally averaged values are also calculated for the quadrupole mome