Fluctuating lattice constants of indium under high pressure |
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Authors: | Mikhaylushkin A S Häussermann U Johansson B Simak S I |
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Institution: | Department of Inorganic Chemistry, Stockholm University, S-106 91 Stockholm, Sweden. |
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Abstract: | Recent high-pressure investigations of elemental In have yielded controversial results. We show that the observed high-pressure face-centered orthorhombic (fco) structure can be explained as an intermediate state between two body-centered tetragonal (bct) structures with different c/a ratios (c/a < square root 2] and c/a > square root 2], respectively). In a pressure range from about 50 to 200 GPa these two bct structures correspond to local minima of the total energy with respect to orthorhombic distortion of the ground-state bct In structure. The fco saddle point represents a tiny barrier and even at low temperatures rapid structural fluctuations should occur. Such a situation has not been identified in any other elemental metal. |
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