Details

Autor(en) / Beteiligte

• Paul, R.
• Hu, S. X.
• Karasiev, V. V.
• Bonev, S. A.
• Polsin, D. N.

Titel

Thermal effects on the electronic properties of sodium electride under high pressures

Ist Teil von

• Physical review. B, 2020-09, Vol.102 (9), p.1, Article 094103

Ort / Verlag

College Park: American Physical Society

Erscheinungsjahr

2020

Link zum Volltext

Quelle

American Physical Society Journals

Beschreibungen/Notizen

• Sodium is a simple metal at ambient conditions, while it transits to an electride phase at pressures above ∼160 GPa along the room-temperature isotherm. We explore the thermal effects on the electronic properties of the hP4 phase of sodium along the ρ = 5.872 g/cm3 isochore. We quantitatively classify this phase as an insulator based on the criterion of nearsightedness of the one-particle density matrix. Ab initio calculations suggest that the band gap of this insulator decreases with increasing temperature along the isochore, primarily because of ionic distortions, culminating in an insulator-to-metal transition upon melting at Tm ≈ 2100 K. This transition is accompanied by residual electronic localization (in d orbitals) in the form of dynamic electron bubbles and a change in hybridization from p-d to s-p upon melting. This transition is explored by tracking the electronic and electro-optical properties along the isochore under consideration.