Städele M, Martin R M
Department of Physics, University of Illinois at Urbana-Champaign, Illinois 61801, USA.
Phys Rev Lett. 2000 Jun 26;84(26 Pt 1):6070-3. doi: 10.1103/PhysRevLett.84.6070.
We study metallization of molecular hydrogen under pressure using exact-exchange (EXX) Kohn-Sham density-functional theory in order to avoid well-known underestimates of band gaps associated with standard local-density or generalized-gradient approximations. Compared with the standard methods, the EXX approach leads to considerably (1-2 eV) higher gaps and significant changes in the relative energies of different structures. Metallization is predicted to occur at a density of greater, approximately greater than 0.6 mol/cm(3) (corresponding to a pressure of greater, approximately greater than 400 GPa), consistent with all previous measurements.
我们使用精确交换（EXX）的Kohn-Sham密度泛函理论来研究高压下分子氢的金属化，以避免与标准局域密度或广义梯度近似相关的众所周知的带隙低估问题。与标准方法相比，EXX方法导致带隙显著提高（1 - 2电子伏特），并且不同结构的相对能量发生显著变化。预计在密度大约大于0.6 mol/cm³（对应压力大约大于400 GPa）时发生金属化，这与之前所有的测量结果一致。
