Abstract
The pressure-induced phase transition in strontium, including the recent experimental observation of high-pressure phase Sr-IV, was investigated theoretically using the projector augmented wave method. We also concentrated on the experimentally observed $\ensuremath{\beta}$-tin structure as this structure has never been found in any other alkaline-earth metals. The fcc-bcc phase transition was reproduced, but Sr-IV was found to be energetically more stable than the $\ensuremath{\beta}$-tin structure at all pressures. By considering enthalpy, the sequence of the phase transitions along the pressure range is $fcc\ensuremath{\rightarrow}bcc\ensuremath{\rightarrow}\text{Sr-IV}$. With some detailed examination, we concluded that the $\ensuremath{\beta}$-tin structure is either a metastable state or a coexisting phase, and further experimental investigation is suggested.
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