<i>Ab initio</i>calculations for the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>β</mml:mi></mml:mrow></mml:math>-tin diamond transition in silicon: Comparing theories with experiments

Abstract

We investigate the pressure-induced metal-insulator transition from diamond to $\ensuremath{\beta}$-tin in bulk silicon, using quantum Monte Carlo (QMC) and density functional theory (DFT) approaches. We show that it is possible to efficiently describe many-body effects, using a variational wave function with an optimized Jastrow factor and a Slater determinant. Variational results are obtained with a small computational cost and are further improved by performing diffusion Monte Carlo calculations and an explicit optimization of molecular orbitals in the determinant. Finite temperature corrections and zero-point motion effects are included by calculating phonon dispersions in both phases at the DFT level. Our results indicate that the theoretical QMC (DFT) transition pressure is significantly larger (smaller) than the accepted experimental value. We discuss the limitation of DFT approaches due to the choice of the exchange and correlation functionals and the difficulty of determining consistent pseudopotentials within the QMC framework, a limitation that may significantly affect the accuracy of the technique.