Superconductivity in ordered LiBe alloy under high pressure: A first-principles study期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Superconductivity in ordered LiBe alloy under high pressure: A first-principles study

Authors:	Ying Xu Changbo Chen Baojia Wu

Affiliation:	1. A.A. Bochvar High Technology Research Institute of Inorganic Materials, 123098 Moscow, Russia;2. National Research Nuclear University MEPhI, 115409 Moscow, Russia;3. Institute of Strength Physics and Materials Science, Siberian Branch of the Russian Academy of Sciences, 634021 Tomsk, Russia;4. V.D. Kuznetsov Siberian Physical-Technical Institute at Tomsk State University, 630050 Tomsk, Russia;5. Tomsk State University, 634050 Tomsk, Russia

Abstract:	The electronic, vibrational, and superconducting properties of LiBe alloy in the P2₁/m structure under pressure have been investigated using first-principles calculations. The calculated electron–phonon coupling (EPC) of LiBe with both linear response theory and the rigid muffin-tin approximation suggested that pairing electrons are mainly mediated by the Li low-lying phonon vibrations, and the increase of the Li EPC matrix element $〈 I_{i}^{2} 〉$ with pressure is responsible for the increased EPC parameter $λ$ . The application of the Allen–Dynes modified McMillan equation reveals high superconducting critical temperatures of 15.2 K at 80 GPa and 18.4 K at 100 GPa for P2₁/m LiBe.

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