使用第一性原理计算预测黑铅矿化合物中的超导性。

Prediction of superconductivity in Haeckelite compounds using first-principles calculations.

作者信息

Hamidi Kaenat, Keivanloo Mohammad, Sandoghchi Mohammad, Mohammadizadeh Mohammad Reza, Raebiger Hannes, Hongo Kenta, Maezono Ryo, Ohno Kaoru, Khazaei Mohammad

机构信息

Department of Physics, University of Tehran, North Kargar Avenue, Tehran 14395547, Iran.

Superconductivity Research Laboratory (SRL), Department of Physics, University of Tehran, North Kargar Avenue, Tehran 14395547, Iran.

出版信息

iScience. 2025 Jul 28;28(8):113219. doi: 10.1016/j.isci.2025.113219. eCollection 2025 Aug 15.

DOI:10.1016/j.isci.2025.113219

PMID:40822355

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12355083/

Abstract

Research into the superconducting characteristics of materials has intrigued scientists for an extended period. This study examines the superconductivity of 3D metallic Haeckelite compounds (XY), characterized by square-octagonal structures and symmetry group. Utilizing first-principles calculations, we have performed a thorough examination of the dynamic stability, electronic structures, and electron-phonon coupling (EPC) in Haeckelite structures containing elements and . Our analysis indicates that 14 compounds demonstrate both mechanical and dynamic stability with superconducting transition temperatures ( ) ranging from to . Among these, BeC and BC exhibit the highest of and , respectively, with corresponding superconducting gaps of and . This study clarifies the relationships between electronic structures, phonon characteristics, and superconductivity in Haeckelite compounds through the application of Eliashberg equations.

摘要

对材料超导特性的研究长期以来一直吸引着科学家。本研究考察了具有方形 - 八边形结构和对称群的3D金属黑铅矿化合物（XY）的超导性。利用第一性原理计算，我们对含有元素[未提及具体元素]的黑铅矿结构中的动态稳定性、电子结构和电子 - 声子耦合（EPC）进行了全面研究。我们的分析表明，14种化合物表现出机械和动态稳定性，其超导转变温度（）范围为[未提及具体范围]至[未提及具体范围]。其中，BeC和BC的最高超导转变温度分别为[未提及具体温度1]和[未提及具体温度2]，相应的超导能隙分别为[未提及具体能隙1]和[未提及具体能隙2]。本研究通过应用埃利亚什贝格方程阐明了黑铅矿化合物中电子结构、声子特性和超导性之间的关系。