Abstract
The high-pressure induced phase transition in LaS has been investigated by means of first-principles calculations, and density-functional linear-response theory. A pressure-induced soft-acoustic phonon mode is identified at 30 GPa, which is in favourable agreement with the measured pressure-induced phase transition in LaS from the rocksalt to the CsCl structure. Phonon calculations reveal that pressure-induced instabilities of the transverse acoustic modes at the [ϵ00] and [ϵϵ0] directions are responsible for the phase transition. Furthermore, it is found that a decrease of bonding for S-p bonds and an increase of anti-bonding for La-d bonds significantly weakens the stability of the rocksalt phase of LaS under pressure, and hence inducing the structural phase transformation.
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