Ab initio study of the structural, electronic, elastic and thermal conductivity properties of SrClF with pressure effects
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2017-01-20 |
| Journal | The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics |
| Authors | ZhenāLong Lv, HongāLing Cui, Hui Wang, Xiaohong Li, GuangāFu Ji |
| Institutions | Chinese Academy of Engineering, Henan University of Science and Technology |
| Citations | 8 |
Abstract
Section titled āAbstractāSrClF is an important optical crystal and can be used as pressure gauge in diamond anvil cell at high pressure. In this work, we performed a systematic study on the structural, electronic and elastic properties of SrClF under pressure, as well as its thermal conductivity, by first-principles calculation. Different exchange-correlation functionals were tested and PBESOL was finally chosen to study these properties of SrClF. Studies reveal that SrClF has a bulk modulus of about 56.2 GPa (by fitting equation of states) or 54.3 GPa (derived from elastic constants), which agree well with the experimental result. SrClF is mechanically and dynamically stable up to 50 GPa. Its elastic constants increase with the applied pressure, but its mechanical anisotropy deteriorates as the pressure increases. Investigation of its electronic properties reveals that SrClF is a direct band-gap insulator with a gap value of 5.73 eV at 0 GPa, which decreases with the increasing pressure and the reason is found by analysing the partial density of states. Based on the calculated phonon dispersion curves, thermal conductivity of SrClF is predicated. At ambient conditions, the predicted thermal conductivity is about 3.74 Wmā1 Kā1, while that obtained using the simplified Slack model give a slightly larger value of 4.62 Wmā1 Kā1.
Tech Support
Section titled āTech SupportāOriginal Source
Section titled āOriginal SourceāReferences
Section titled āReferencesā- 1986 - Crystal Structures