Abstract
We present a first-principles pseudopotential study on the stability and electronic properties of ${\mathrm{Sn}}_{3}{\mathrm{P}}_{4}$. Similar to other group-IV phosphides with stoichiometry 3:4, the pseudocubic-${\mathrm{Sn}}_{3}{\mathrm{P}}_{4}$ was found energetically stable among the fourteen structures considered. It was also found that the high-pressure phases and the defect-NaCl phases of ${\mathrm{Sn}}_{3}{\mathrm{P}}_{4}$ have metallic characteristics, while other structures show semiconducting properties within GGA. Therefore, if bulk crystalline ${\mathrm{Sn}}_{3}{\mathrm{P}}_{4}$ can be synthesized under ambient pressure, our calculations predict that it is a semiconductor with a sizable indirect energy gap. However, phase transition from the pseudocubic phase to the $\mathrm{Ca}{\mathrm{Mn}}_{2}{\mathrm{O}}_{4}$ and $\mathrm{Ca}{\mathrm{Ti}}_{2}{\mathrm{O}}_{4}$-type structures are possible at pressure of about 11.7 and $12.8\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$, respectively. High-pressure phases which may also be grown on appropriate substrate are likely to be metallic.
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