Oxidation-resilient superconductivity in a novel high-hardness superconductor: a first-principles study

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-03-17 DOI:10.1039/D5CP00623F

Wenhao Fan, Rui Song, Haiyan Lu and Cheng Lu

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Abstract

Niobium nitride (NbN) is a crucial superconducting material that has been extensively studied and utilized. Enhancing the working temperature and environmental stability of devices fabricated from this material is a significant research focus. In this study, we employed first-principles computational methods to comprehensively investigate the superconducting, mechanical, and electronic properties of CsCl-type NbN. Our results reveal that this type of superconducting material exhibits a high superconducting transition temperature (T_c) of up to 16 K along with exceptional hardness. Under high pressure conditions, the phonons undergo gradual hardening, leading to a decrease of T_c. However, when oxidized, its superconductivity not only persists but also there is even an increase of T_c. This phenomenon is attributed to the electron doping effect caused by oxygen substitution for nitrogen, which shifts the Fermi level closer to the van Hove singularity. Our findings present a promising candidate for further experimental exploration.

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一种新型高硬度超导体的氧化弹性超导：第一性原理研究

氮化铌（NbN）是一种重要的超导材料，已被广泛研究和利用。提高由这种材料制成的器件的工作温度和环境稳定性是一个重要的研究热点。在本研究中，我们采用第一性原理计算方法全面研究了cscl型NbN的超导、力学和电子特性。我们的研究结果表明，这种类型的超导材料具有高达16 K的高超导转变温度（Tc）和优异的硬度。在高压下，声子逐渐硬化，导致Tc降低。然而，当氧化时，它的超导性不仅持续存在，而且Tc甚至增加。这种现象归因于氧取代氮引起的电子掺杂效应，使费米能级更接近范霍夫奇点。我们的发现为进一步的实验探索提供了一个有希望的候选者。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.