Correlation-driven threefold topological phase transition in monolayer OsBr<sub>2</sub>

doi:10.1007/s11467-022-1243-5

Front. Phys.

2023, Vol. 18

Issue (3) : 33304 https://doi.org/10.1007/s11467-022-1243-5

RESEARCH ARTICLE

Correlation-driven threefold topological phase transition in monolayer OsBr₂

San-Dong Guo¹(

), Yu-Ling Tao¹, Wen-Qi Mu¹, Bang-Gui Liu^2,³

¹. School of Electronic Engineering, Xi’an University of Posts and Telecommunications, Xi’an 710121, China
². Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
³. School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100190, China

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Abstract

Spin−orbit coupling (SOC) combined with electronic correlation can induce topological phase transition, producing novel electronic states. Here, we investigate the impact of SOC combined with correlation effects on physical properties of monolayer OsBr₂, based on first-principles calculations with generalized gradient approximation plus U (GGA+U) approach. With intrinsic out-of-plane magnetic anisotropy, OsBr₂ undergoes threefold topological phase transition with increasing U, and valley-polarized quantum anomalous Hall insulator (VQAHI) to half-valley-metal (HVM) to ferrovalley insulator (FVI) to HVM to VQAHI to HVM to FVI transitions can be induced. These topological phase transitions are connected with sign-reversible Berry curvature and band inversion between $\textcolor [R G B] 12, 108, 100 d x y$ / $\textcolor [R G B] 12, 108, 100 d x 2 − y 2$ and $\textcolor [R G B] 12, 108, 100 d z 2$ orbitals. Due to $\textcolor [R G B] 12, 108, 100 6 ¯ m 2$ symmetry, piezoelectric polarization of OsBr₂ is confined along the in-plane armchair direction, and only one d₁₁ is independent. For a given material, the correlation strength should be fixed, and OsBr₂ may be a piezoelectric VQAHI (PVQAHI), piezoelectric HVM (PHVM) or piezoelectric FVI (PFVI). The valley polarization can be flipped by reversing the magnetization of Os atoms, and the ferrovalley (FV) and nontrivial topological properties will be suppressed by manipulating out-of-plane magnetization to in-plane one. In considered reasonable U range, the estimated Curie temperatures all are higher than room temperature. Our findings provide a comprehensive understanding on possible electronic states of OsBr₂, and confirm that strong SOC combined with electronic correlation can induce multiple quantum phase transition.

Keywords correlation SOC phase transition piezoelectricity

Corresponding Author(s): San-Dong Guo

Issue Date: 11 January 2023

Cite this article:

San-Dong Guo,Yu-Ling Tao,Wen-Qi Mu, et al. Correlation-driven threefold topological phase transition in monolayer OsBr₂[J]. Front. Phys. , 2023, 18(3): 33304.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-022-1243-5
https://academic.hep.com.cn/fop/EN/Y2023/V18/I3/33304

Fig.1 The top view (a) and side view (b) of crystal structure of

O s B r 2

monolayer, and the rhombus primitive cell (rectangle supercell) is marked by the red (black) frame.

Fig.2 The energy differences

Δ E

between AFM1/AFM2 and FM ordering with rectangle supercell (see Fig. S1 of the SI) and MAE of

O s B r 2

monolayer as a function of

U

Fig.3 The energy band structures of

O s B r 2

monolayer with out-of-plane magnetic anisotropy by using GGA+SOC at representative

U

values.

Fig.4 For

O s B r 2

monolayer with out-of-plane magnetic anisotropy, the global energy band gap and energy band gaps for ?K and K valleys as a function of

U

. A and E regions mean PVQAHI, and C and G regions mean PFVI, and B, D and F points mean PHVM.

Fig.5 For

O s B r 2

monolayer with out-of-plane magnetic anisotropy, the Os-

d x 2 ? y 2

d x y

and

d z 2

-orbital characters energy band structures at representative

U

= 0.25 eV, 1.25 eV, 1.85 eV and 2.15 eV.

Fig.6 For

O s B r 2

monolayer with out-of-plane magnetic anisotropy, the topological edge states (top) and Berry curvature distribution in 2D BZ (bottom) at representative

U

= 0.25 eV, 1.25 eV, 1.85 eV and 2.15 eV.

Fig.7 For

R u B r 2

monolayer, the elastic constants

C i j

, piezoelectric stress coefficient

e 11

along with ionic and electronic parts, and piezoelectric strain coefficient

d 11

as a function of

U

Fig.8 For out-of-plane magnetic anisotropy, the absolute value of valley splitting of monolayer

O s B r 2

in both conduction (

C

) and valence (

V

) bands as a function of

U

Fig.9 For out-of-plane magnetic anisotropy, the band structure of monolayer

O s B r 2

(a) without SOC; (b) and (c) with SOC for magnetic moment of Os along the positive and negative

z

direction, respectively. In (a), the blue (red) lines represent the band structure in the spin-up (spin-down) direction.

Fig.10 For

O s B r 2

monolayer with in-plane magnetic anisotropy, the energy band structures (a) and topological edge states (b) at representative

U

= 1.85 eV.

Fig.11 For monolayer

O s B r 2

, the normalized magnetic moment (S) and auto-correlation as a function of temperature with

U

= 2.5 eV.

Fig.12 The intrinsic phase diagrams for monolayer FeClF (a),

R u B r 2

(b) and

O s B r 2

(c) with different

U

values including QAHI, HVM, FVI, FM semiconductor (FMS) and FM semimetal (FMSS).

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