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High-pressure phases of InP: An ab initio and molecular-dynamics study
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View: Figures


Image of FIG. 1.
FIG. 1.

Energetic curves of InP in different crystalline structures. (a) Energy vs volume curves for zinc blende, rocksalt, and rhombohedral with and 101°, CsCl, and structures. (b) Energy vs volume curves calculated by DFT for the same structures as in (a) except the rhombohedral structure which has . (c) Enthalpy vs pressure curve for zinc-blende and rocksalt structures showing the transition pressure at . (e) Enthalpy vs pressure curve for the rhombohedral at 101° distortion and the CsCl structures showing the transition at . (d), (f) Enthalpy vs pressure and enthalpy derivative vs pressure curves for the rocksalt to rhombohedral structures. The simulated transition pressure with no hysteresis is while (d) and (f) show 6.9 and , respectively, indicating the transition is weakly first order.

Image of FIG. 2.
FIG. 2.

(a) Volume vs pressure curves for InP up to showing the forward (increasing pressure) and backward (decreasing pressure) phase transitions. Insets in (a) show the large volume reduction in the zinc blende to rocksalt transition at compared to the small volume reduction in the rocksalt to rhombohedral transition at . (b) In–P bond length vs pressure curve show explicitly the large changes in bond length accompanying the zinc blende-rocksalt and rhombohedral-CsCl transitions. The (b) inset shows the small bond-length change accompanying the rocksalt-rhombohedral weak first-order transition.

Image of FIG. 3.
FIG. 3.

(a)–(e) InP pair-distribution function and coordination number for several pressure values. Curves for the zinc-blende structure are shown at , the rocksalt structure at , rhombohedral structure at 14 and , and CsCl structure at . (f)–(j) In–P–In bond angle distribution for the same pressure values.

Image of FIG. 4.
FIG. 4.

(a) Illustration of the rhombohedral distortion of the rocksalt structure at 100°. (b) The rhombohedral angle vs pressure curve shows the continuous deformation of the structure with pressure. (c) In–P–In bond angle distribution in the rhombohedral structure at several pressure values. (d) Coordination number curves for several pressure values in the rhombohedral phase. The dashed line in (d) shows the curve for the rocksalt structure at for reference; rhombohedral curves are shown for 14, 20, 30, 40, and . The continuous transition from coordination 6 of the rocksalt structure at to a well defined coordination 6-2 at is observed.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: High-pressure phases of InP: An ab initio and molecular-dynamics study