Pressure dependence of superconducting behavior of solid Br and I: A first-principles study

Shuang Zhao; Juan Gao; Qi Jun Liu; Dai He Fan; Zheng Tang Liu

doi:10.1016/j.mtcomm.2024.109939

Pressure dependence of superconducting behavior of solid Br and I: A first-principles study

Shuang Zhao, Juan Gao, Qi Jun Liu, Dai He Fan, Zheng Tang Liu

School of Materials Sience and Engineering

Southwest Jiaotong University

Research output: Contribution to journal › Article › peer-review

Abstract

Based on the first-principles calculations, this study employs the HSE06 functional for the first time to understand the high-pressure behavior of diatomic molecular crystal bromine and iodine. It meticulously replicates the metallization process of iodine and bromine from aspects including bond length, charge density, band structure, and density of states. Furthermore, we also investigate the pressure-dependent superconducting properties of monoatomic phases of bromine and iodine, probing into the reasons behind the discrepancies in T_c values among different phases.

Original language	English
Article number	109939
Journal	Materials Today Communications
Volume	40
DOIs	https://doi.org/10.1016/j.mtcomm.2024.109939
State	Published - Aug 2024

Keywords

Bromine
Electronic structures
High pressure
Iodine
Superconductivity

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10.1016/j.mtcomm.2024.109939

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title = "Pressure dependence of superconducting behavior of solid Br and I: A first-principles study",

abstract = "Based on the first-principles calculations, this study employs the HSE06 functional for the first time to understand the high-pressure behavior of diatomic molecular crystal bromine and iodine. It meticulously replicates the metallization process of iodine and bromine from aspects including bond length, charge density, band structure, and density of states. Furthermore, we also investigate the pressure-dependent superconducting properties of monoatomic phases of bromine and iodine, probing into the reasons behind the discrepancies in Tc values among different phases.",

keywords = "Bromine, Electronic structures, High pressure, Iodine, Superconductivity",

author = "Shuang Zhao and Juan Gao and Liu, {Qi Jun} and Fan, {Dai He} and Liu, {Zheng Tang}",

note = "Publisher Copyright: {\textcopyright} 2024 Elsevier Ltd",

year = "2024",

month = aug,

doi = "10.1016/j.mtcomm.2024.109939",

language = "英语",

volume = "40",

journal = "Materials Today Communications",

issn = "2352-4928",

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T1 - Pressure dependence of superconducting behavior of solid Br and I

T2 - A first-principles study

AU - Zhao, Shuang

AU - Gao, Juan

AU - Liu, Qi Jun

AU - Fan, Dai He

AU - Liu, Zheng Tang

PY - 2024/8

Y1 - 2024/8

N2 - Based on the first-principles calculations, this study employs the HSE06 functional for the first time to understand the high-pressure behavior of diatomic molecular crystal bromine and iodine. It meticulously replicates the metallization process of iodine and bromine from aspects including bond length, charge density, band structure, and density of states. Furthermore, we also investigate the pressure-dependent superconducting properties of monoatomic phases of bromine and iodine, probing into the reasons behind the discrepancies in Tc values among different phases.

AB - Based on the first-principles calculations, this study employs the HSE06 functional for the first time to understand the high-pressure behavior of diatomic molecular crystal bromine and iodine. It meticulously replicates the metallization process of iodine and bromine from aspects including bond length, charge density, band structure, and density of states. Furthermore, we also investigate the pressure-dependent superconducting properties of monoatomic phases of bromine and iodine, probing into the reasons behind the discrepancies in Tc values among different phases.

KW - Bromine

KW - Electronic structures

KW - High pressure

KW - Iodine

KW - Superconductivity

UR - http://www.scopus.com/inward/record.url?scp=85199765147&partnerID=8YFLogxK

U2 - 10.1016/j.mtcomm.2024.109939

DO - 10.1016/j.mtcomm.2024.109939

M3 - 文章

AN - SCOPUS:85199765147

SN - 2352-4928

VL - 40

JO - Materials Today Communications

JF - Materials Today Communications

M1 - 109939

ER -

Pressure dependence of superconducting behavior of solid Br and I: A first-principles study

Abstract

Keywords

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