Neaton J B, Ashcroft N W
Laboratory of Atomic and Solid State Physics and Cornell Center for Materials Research, Cornell University, Ithaca, NY 14853-2501, USA.
Phys Rev Lett. 2001 Mar 26;86(13):2830-3. doi: 10.1103/PhysRevLett.86.2830.
Using density functional theory the atomic and electronic structures of sodium are predicted to depart substantially from those expected of simple metals for r(s)<2.48 ( p>130 GPa). Newly predicted phases include those with low structural symmetry and semimetallic electronic properties (including zero-gap semiconducting limiting behavior), and even those that raise the possibility of superconductivity, all at currently achievable pressures. Important differences emerge between sodium and lithium at high densities, and these are attributable to corresponding differences in their respective cores.
利用密度泛函理论预测，对于r(s)<2.48（p>130 GPa）的情况，钠的原子结构和电子结构将与简单金属的预期结构有很大差异。新预测的相包括具有低结构对称性和半金属电子特性的相（包括零能隙半导体极限行为），甚至还包括在当前可实现的压力下具有超导可能性的相。在高密度下，钠和锂之间出现了重要差异，这些差异归因于它们各自原子核的相应差异。
