{"title":"Emergence of Weyl Points and Large Anomalous Hall Conductivity in Layered Bi2TeMnI2","authors":"Dipak Bhattarai, Deergh Bahadur Shahi, Dipendra Prasad Kalauni, Madhav Prasad Ghimire","doi":"10.1039/d4cp03066d","DOIUrl":null,"url":null,"abstract":"In recent years, the narrow band gap layered materials were reported as an interesting candidate for energy efficient devices. Here, we chose BiTeI, a layered material that has significant Rashba spin splitting, for charge modification with a purpose to explore the electronic, magnetic and topological properties. Chemical doping with Mn atom is done to the Te site in BiTeI. On the basis of density functional theory calculations, we found that the parent material BiTeI is a semiconductor with an indirect band gap of ∼0.46 eV within full-relativistic mode. The orbital contributions around the Fermi level are found to be mainly from the Bi-6<em>p</em>, I-5<em>p</em> and Te-5<em>p</em> states in the electronic structure. Upon chemical doping by Mn to Bi, Te and I separately, doping to Te site is energetically favorable with a ferromagnetic ground state and a semimetallic behaviour. The doped material, i.e., Bi<small><sub>2</sub></small>TeMnI<small><sub>2</sub></small>, is found to be a magnetic Weyl semimetal with six Weyl points close to the Fermi level (around 100 meV in the conduction region). Our calculations suggest Bi<small><sub>2</sub></small>TeMnI<small><sub>2</sub></small> as a probable candidate of Weyl semimetal. The emergence of Weyl points gives rise to a large intrinsic anomalous Hall conductivity of upto ∼750 Ω<small><sup>-1</sup></small>cm<small><sup>-1</sup></small>. The calculated negative value of formation energy (-0.233 eV) and the positive phonon frequency suggests Bi<small><sub>2</sub></small>TeMnI<small><sub>2</sub></small> to be thermodynamically favorable and dynamically stable. This work deserves a transport experiment to confirm our claim which might provide insights towards discovering new quantum materials suitable for high-speed electronics, spintronics and quantum computing.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":null,"pages":null},"PeriodicalIF":2.9000,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4cp03066d","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
In recent years, the narrow band gap layered materials were reported as an interesting candidate for energy efficient devices. Here, we chose BiTeI, a layered material that has significant Rashba spin splitting, for charge modification with a purpose to explore the electronic, magnetic and topological properties. Chemical doping with Mn atom is done to the Te site in BiTeI. On the basis of density functional theory calculations, we found that the parent material BiTeI is a semiconductor with an indirect band gap of ∼0.46 eV within full-relativistic mode. The orbital contributions around the Fermi level are found to be mainly from the Bi-6p, I-5p and Te-5p states in the electronic structure. Upon chemical doping by Mn to Bi, Te and I separately, doping to Te site is energetically favorable with a ferromagnetic ground state and a semimetallic behaviour. The doped material, i.e., Bi2TeMnI2, is found to be a magnetic Weyl semimetal with six Weyl points close to the Fermi level (around 100 meV in the conduction region). Our calculations suggest Bi2TeMnI2 as a probable candidate of Weyl semimetal. The emergence of Weyl points gives rise to a large intrinsic anomalous Hall conductivity of upto ∼750 Ω-1cm-1. The calculated negative value of formation energy (-0.233 eV) and the positive phonon frequency suggests Bi2TeMnI2 to be thermodynamically favorable and dynamically stable. This work deserves a transport experiment to confirm our claim which might provide insights towards discovering new quantum materials suitable for high-speed electronics, spintronics and quantum computing.
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.