Large Bandgap Topological Insulator in Oxide APoO3 (A = Be, Mg, Ca, Sr, Ba, and Ra) Perovskite: An Ab Initio Study

Lee, Chi-Hsuan; Tung, Jen-Chuan

doi:10.3390/app11031143

Cited by 3 publications

(4 citation statements)

References 44 publications

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“…From the point of view of practical applications, the small band gap of TIs is a serious obstacle, and therefore, searching for a large gap material has been an important research direction. Previous DFT calculations suggested some promising candidates, including BiC 2 Br, 26 PbCH 3 , 28 and SrPoO 3 , 29 whose band gaps within GGA-PBE were predicted to be 0.99, 0.98, and 0.87 eV, respectively. Unfortunately, however, their experimental realization has not been reported yet.…”

Section: Resultsmentioning

confidence: 99%

“…They are distinctive from TRS-broken Chern insulators, exhibiting a quantum anomalous Hall effect. ,− From the fact that the gapless boundary states host a unique helical spin texture and can carry dissipationless spin currents, TIs have been suggested to be useful for various applications, e.g., quantum computation and spintronic devices. , In spite of such remarkable potential, the practical applications at room temperature have been severely limited until now, largely owing to the small band gaps in real materials. For example, Bi 2 Se 3 is arguably the most actively explored, and its band gap is ∼0.3 eV. − Therefore, searching for larger band gap Z 2 TIs poses an important challenge and is indeed under active investigation. − …”

Section: Introductionmentioning

confidence: 99%

“… 14 − 17 Therefore, searching for larger band gap TIs poses an important challenge and is indeed under active investigation. 18 − 29 …”

Section: Introductionmentioning

confidence: 99%

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Large-Gap Z2 and Topological Crystalline Insulating Phase in RbZnBi and CsZnBi

Lee,

Han,

Chang

2024

ACS Omega

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Topological insulators (TIs) are a new class of materials with gapless boundary states inside the bulk insulating gap. This metallic boundary state hosts intriguing phenomena such as helical spin textures and Dirac crossing points. Here, we theoretically propose RbZnBi and CsZnBi as a new family of TIs exhibiting large bulk band gaps and unique gapless surface states. Our first-principles density functional calculations show that two materials can be stabilized in two different structures depending on the stacking order of hexagonal ZnBi layers. While both materials in the AA-stacked structure become 2 TI, the AB-stacked RbZnBi and CsZnBi are topological crystalline insulators with hourglassshaped Fermion surface states protected by nonsymmorphic glide symmetry. The calculated bulk gap is about 1.5−1.8 times larger than that of Bi 2 Se 3 , which makes RbZnBi and CsZnBi promising candidates for future applications.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Large-Gap Z2 and Topological Crystalline Insulating Phase in RbZnBi and CsZnBi

Lee,

Han,

Chang

2024

ACS Omega

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“…Similarly, some phase changing materials like GeSbTe [32] are also seen to be TI. Similarly, BaSn 2 [33], MnBi 2 Te 4 [34], large band gap peroskite APoO 3 (A=Ba, Mg, Ca, Sr, Ba, Ra) [35] and many more has been predicted to be TIs through theoretical investigations.…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigation of structural, topological, mechanical and thermal behavior of SrPtS and BaPtS Heusler alloys

Shakil¹,

Rehman²,

Khan³

et al. 2022

Phys. Scr.

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Topological Insulators (TIs) have become new potential materials because of their super surface conduction and bulk insulation. Their technological importance motivated us to explore the topological nature of SrPtS and BaPtS Heusler alloys using full potential linearized augmented plane wave (FP-LAPW) method as implemented in Wien2k. Structural stability is checked using three different Wyckoff positions and further investigations were carried out to find the dynamic stability with phonon dispersion curves. The electronic band structure of both materials show metallic nature when generalized gradient approximation with Perdew-Burke-Ernzerhof (GGA+PBE) exchange and correlation functional is used but there appears a band gap when spin orbit coupling (SOC) was implemented. The band inversion strength has also been tested by applying the external pressure. Further, both alloys have been found mechanically stable and ductile in nature by determining the elastic parameters. Thermal and electrical conductances were also determined and discussed. The findings show that these materials being topological insulators are suitable for technological applications.

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The Effect of Cr Substitution on the Anomalous Hall Effect of Co3−xCrxAl (x = 0, 1, 2, 3) Heusler Compounds: An Ab Initio Study

Tung

Huang

et al. 2022

Applied Sciences

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Based on density functional theory, we studied the electronic, magnetic, and mechanical properties of Co3−xCrxAl (x = 0, 1, 2, 3) Heusler compounds with the generalized gradient approximation (GGA) for the exchange-correlation potential. In this study, we report two principal spin-related phenomena, namely, the anomalous Hall effect and current spin polarization of the Co3−xCrxAl Heusler compounds in the L21 crystal structure. Heusler compounds, both ideally and inversely ordered, were considered. We found that the calculated magnetic moment of Co3−xCrxAl decreased with an increase in the Cr concentration for both ideally and inversely ordered structures, except for Cr3Al. We also found that the spin polarization for all Co3−xCrxAl was larger than 50%, except for Cr2CoAl in the inverse structure. All the considered Heusler compounds were mechanically stable except for the regular Cr2CoAl. The Hall current spin polarization was also calculated. We found that Co2CrAl in the XA structure had the largest spin Hall conductivity of 370 (ℏS/e cm), and the spin polarization of the induced Hall current was high.

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Large Bandgap Topological Insulator in Oxide APoO3 (A = Be, Mg, Ca, Sr, Ba, and Ra) Perovskite: An Ab Initio Study

Cited by 3 publications

References 44 publications

Large-Gap Z2 and Topological Crystalline Insulating Phase in RbZnBi and CsZnBi

Large-Gap Z2 and Topological Crystalline Insulating Phase in RbZnBi and CsZnBi

Theoretical investigation of structural, topological, mechanical and thermal behavior of SrPtS and BaPtS Heusler alloys

The Effect of Cr Substitution on the Anomalous Hall Effect of Co3−xCrxAl (x = 0, 1, 2, 3) Heusler Compounds: An Ab Initio Study

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