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Silicon is indispensable in semiconductor industry. Understanding itshigh-temperature thermodynamic properties is essential both for theory andapplications. However, first-principle description of high-temperaturethermodynamic properties of silicon (thermal expansion coefficient and specificheat) is still incomplete. Strong deviation of its specific heat at hightemperatures from the Dulong-Petit law suggests substantial contribution ofanharmonicity effects. We demonstrate, that anharmonicity is mostly due to twotransverse phonon modes, propagating in (111) and (100) directions, and can bequantitatively described with formation of the certain type of nanostructuredplanar defects of the crystal structure. Calculation of these defects'formation energy enabled us to determine their input into the specific heat andthermal expansion coefficient. This contribution turns out to be significantlygreater than the one calculated in quasi-harmonic approximation.

Planar defects as a way to account for explicit anharmonicity in high temperature thermodynamic properties of silicon