Zero-temperature equation of state of solid 4He at low and high pressures

Abstract

We study the zero-temperature equation of state (EOS) of solid 4He in the hexagonal closed packet (hcp) phase over the 0-57 GPa pressure range by means of the Diffusion Monte Carlo (DMC) method and the semi-empirical Aziz pair potential HFD-B(HE). In the low pressure regime (P ~ 0-1 GPa) we assess excellent agreement with experiments and we give an accurate description of the atomic kinetic energy, Lindemann ratio and Debye temperature over a wide range of molar volumes (22-6 cm^{3}/mol). However, on moving to higher pressures our calculated P-V curve presents an increasingly steeper slope which ultimately provides differences within ~40 % with respect to measurements. In order to account for many-body interactions arising in the crystal with compression which are not reproduced by our model, we perform additional electronic density-functional theory (DFT) calculations for correcting the computed DMC energies in a perturbative way. We explore both generalized gradient and local density approximations (GGA and LDA, respectively) for the electronic exchange-correlation potential. By proceeding in this manner, we show that discrepancies with respect to high pressure data are reduced to 5-10 % with few computational extra cost. Further comparison between our calculated EOSs and ab initio curves deduced for the perfect crystal and corrected for the zero-point motion of the atoms enforces the reliability of our approach.

29 pages, 9 figures. To be published in Journal of Physics: Condensed Matter

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• Bose Einstein Condensation in solid 4He
• Quantum Monte Carlo, Density Functional Theory, and Pair Potential Studies of Solid Neon
• Quantum hydrogen vibrational dynamics in LiH: new neutron measurements and variational Monte Carlo simulations
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• Properties of Vacancy Formation in He-4 hcp Crystals at Zero Temperature and Fixed Pressure
• First-Principles Modeling of Quantum Nuclear Effects and Atomic Interactions in Solid 4He at High Pressure
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• Atomic kinetic energy, momentum distribution and structure of solid neon at zero-temperature
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• A microscopic description of vacancies in solid 4He
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