Ab initio study of the topological itinerant transport properties observed between excited edge states in a 2D compound with the Mn15B16Ni composition

Literature Information

Publication Date 2023-11-23
DOI 10.1039/D3CP03837H
Impact Factor 3.676
Authors

Wuyue Xu, Zhengxin Yan, Kezhao Xiong, Juntao Kong, Wei Song, Dongxin Li, Qian Cheng, Zehua Zhao, Xingkun Liang


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Abstract

We theoretically demonstrate how the competition between band inversion and spin–orbit coupling (SOC) results in the nontrivial topology of band evolution, using two-dimensional (2D) Mn16B16 as a matrix. This study utilizes the ab initio method with the generalized gradient approximation (GGA+U scheme) and Wannier functions to investigate the topological and transport properties of the Ni-doped structure. The Ni atom induces dynamical antilocalization, which appears due to the phase accumulation between time-reversed fermion loops. A key observation is that when band inversion dominates over SOC, “twin” Weyl cones appear in the band structure, in which the Weyl cones caused by the large Berry curvature coupling with the net magnetization lead to the significantly enhanced anomalous Hall conductivity (AHC). Interestingly, the nested small polaron and energy band inversion coexist with SOC. An analysis of the projected energy band shows that the doped Ni atom induces a strong spin wave for both spin up and spin down.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

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