Layer 
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-projection and unfolding electronic bands at interfaces

Chen, Mingxing; Weinert, M.

doi:10.1103/physrevb.98.245421

Cited by 82 publications

(34 citation statements)

References 49 publications

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“…The band structures of the orthorhombic crystal were unfolded to pseudocubic one by KPROJ package. [ 48 ] According to the DFT calculations, the orthorhombic SrRuO 3 was a half‐metallic with a magnetic moment of 2.0 μ B per formula unit cell. Yet, the local magnetic moment might be overestimated by GGA+U method, which treats the correlation effect at the mean‐field level.…”

Section: Methodsmentioning

confidence: 99%

Electric Field Control of the Magnetic Weyl Fermion in an Epitaxial SrRuO₃ (111) Thin Film

Lin

Liu

et al. 2021

Advanced Materials

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The magnetic Weyl fermion originates from the time reversal symmetry (TRS)‐breaking in magnetic crystalline structures, where the topology and magnetism entangle with each other. Therefore, the magnetic Weyl fermion is expected to be effectively tuned by the magnetic field and electrical field, which holds promise for future topologically protected electronics. However, the electrical field control of the magnetic Weyl fermion has rarely been reported, which is prevented by the limited number of identified magnetic Weyl solids. Here, the electric field control of the magnetic Weyl fermion is demonstrated in an epitaxial SrRuO3 (111) thin film. The magnetic Weyl fermion in the SrRuO3 films is indicated by the chiral anomaly induced magnetotransport, and is verified by the observed Weyl nodes in the electronic structures characterized by the angle‐resolved photoemission spectroscopy (ARPES) and first‐principles calculations. Through the ionic‐liquid gating experiment, the effective manipulation of the Weyl fermion by electric field is demonstrated, in terms of the sign‐change of the ordinary Hall effect, the nonmonotonic tuning of the anomalous Hall effect, and the observation of the linear magnetoresistance under proper gating voltages. The work may stimulate the searching and tuning of Weyl fermions in other magnetic materials, which are promising in energy‐efficient electronics.

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Section: Methodsmentioning

confidence: 99%

Electric Field Control of the Magnetic Weyl Fermion in an Epitaxial SrRuO₃ (111) Thin Film

Lin

Liu

et al. 2021

Advanced Materials

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“…2(a,c) are unfolded onto the k-points in the Brillouin zone (BZ) of the 1 × 1 primitive cell (Fig. 1(b)) by using a k-projection method [32][33][34] . Figure 3(a,b) show the unfolded bands for the Nb n-p codoped MoS 2 ML without SOC.…”

Section: Resultsmentioning

confidence: 99%

Coexistence of valley polarization and Chern insulating states in MoS2 monolayers with n-p codoping

Wei

Zhang

Zhao

et al. 2020

Sci Rep

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the electronic and topological properties of MoS monolayers with n-p codoping effect are investigated by using first-principles calculations. Two types of the doped Nb atoms play the roles of the p-type and n-type dopants, respectively. The n-p codoping is found inducing a large valley polarization, associated with the strong magnetization induced by the Nb dopants. Interestingly, the system simultaneously owns a perfect Chern insulating band gap opened exactly at the Fermi level. The nontrivial band gap comes from the lifting of the degeneracy of the d xz and d yz orbitals of nb 2 atoms after the spin-orbit coupling is considered. Our work inspires exciting prospects to tune the novel properties of materials with n-p codoping effects. Recently, transition-metal dichalcogenides (TMDs) have been proposed as excellent candidates for electronics, spintronics, and valleytronics materials by manipulating the charge, spin, and valley degrees of freedom in the system 1-4. For example, the experimental realization of valley polarization could be through optical pumping 5,6 in MoS 2 monolayers (MLs) or externally applied magnetic fields 7-9 in WSe 2 and MoSe 2 monolayers. The approach of optical pumping is, however, restricted by the limited carrier lifetimes in dynamical process. And the valley polarization achieved through an external magnetic field is generally quite small. An alternative way to control the valley degree of freedom in TMDs is through magnetic atom doping 10,11 or the proximate effect from magnetic substrates 12. N-p codoping, with both n-type and p-type dopants in one material, has been proved to be an effective strategy to tune the electronic properties 13-15. Ferromagnetic (FM) order was reported in graphene with NiB codoping 13. And quantum anomalous Hall effect was predicted in graphene 14 and Sb 2 Te 3 15 through n-p codoping. In this work, we explore the electronic structures and valleytronics in the MoS 2 monolayer with n-p codoping. Very large valley polarization at the MoS 2 valence bands is obtained, attributed to the imbalance of K and K′ bands aroused by the magnetic Nb dopants. Chern insulating states are also found in the system. The coexistence of valley polarization and Chern insulating effects in the MoS 2 ML with Nb n-p codoping demonstrates that this kind of system has potential applications in not only valleytronics, but also electronics and spintronics, which will greatly facilitate the device integration in practice.

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“…Moreover, other physical quantities, such as carrier mobility [40], require knowledge of the PC band structure. Several authors have already recently developed theories and methods with diverse approximations to unfold the SC band structure into a PC band structure, with successful results [39,[41][42][43][44][45][46][47][48][49][50][51][52][53]. In this study, the unfolding of the SC BZ into the PC BZ was performed using the BandUP code [39,49,50], which is based on the evaluation of the spectral weight, [38], graphene [54,55], and ternary alloys [56].…”

Section: Theoretical Methods and Computational Detailsmentioning

confidence: 99%

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

Castillo-Quevedo¹,

Cabellos²,

Aceves³

et al. 2020

Preprint

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The unfolded band structure and optical properties of Cu-doped KCl crystals were computed by first principles within the framework of density functional theory, implemented in the ABINIT electronic structure package utilizing pseudopotential approximation and a plane-wave basis set. From a theoretical point of view, Cu substitution into pristine KCl crystals requires calculation by the supercell (SC) method. This procedure shrinks the Brillouin zone, resulting in a folded band structure that is difficult to interpret. To solve this problem and gain insight into the effect of copper ions (Cu+) on electronic properties, the band structure of SC KCl:Cu was unfolded to make a direct comparison with the band structure of the primitive cell (PC) of pristine KCl. To understand the effect of Cu substitution on optical absorption, we calculated the imaginary part of the dielectric function of KCl:Cu through a sum-over-states formalism and broke it down into different band contributions by partially making an iterated cumulative sum (ICS) of selected valence and conduction bands. Consequently, we identified those interband transitions that give rise to the absorption peaks due to the Cu+ ion. These transitions involve valence and conduction bands formed by the Cu-3d and Cu-4s electronic states

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Layer k -projection and unfolding electronic bands at interfaces

Cited by 82 publications

References 49 publications

Electric Field Control of the Magnetic Weyl Fermion in an Epitaxial SrRuO₃ (111) Thin Film

Electric Field Control of the Magnetic Weyl Fermion in an Epitaxial SrRuO₃ (111) Thin Film

Coexistence of valley polarization and Chern insulating states in MoS2 monolayers with n-p codoping

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

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Layer k -projection and unfolding electronic bands at interfaces

Cited by 82 publications

References 49 publications

Electric Field Control of the Magnetic Weyl Fermion in an Epitaxial SrRuO3 (111) Thin Film

Electric Field Control of the Magnetic Weyl Fermion in an Epitaxial SrRuO3 (111) Thin Film

Coexistence of valley polarization and Chern insulating states in MoS2 monolayers with n-p codoping

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

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Electric Field Control of the Magnetic Weyl Fermion in an Epitaxial SrRuO₃ (111) Thin Film

Electric Field Control of the Magnetic Weyl Fermion in an Epitaxial SrRuO₃ (111) Thin Film