4.8k citations · 23.5k across the 67 of their papers we have counts for
Showing 1995 · mtrl-thShow all
2 papers · 2 filters
mtrl-th1995★ 280 cited
Effect of quantum fluctuations on structural phase transitions in SrTiO_3 and BaTiO_3
W. Zhong, David Vanderbilt
Using path-integral Monte Carol simulations and an ab initio effective Hamiltonian, we study the effects of quantum fluctuations on structural phase transitions in the cubic perovs…
mtrl-th1995★ 87 cited
Chemical Hardness, Linear Response, and Pseudopotential Transferability
A. Filippetti, David Vanderbilt, W. Zhong +2
We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and po…