Band topology resisted spin-state evolution of perovskite ACoO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e1668" altimg="si140.svg"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> (A = Ca, Sr) under pressure

Sukserm, Akkarach; Pinsook, Udomsilp; Pakornchote, Teerachote; Tsuppayakorn‐aek, Prutthipong; Sukmas, Wiwittawin; Bovornratanaraks, Thiti

doi:10.1016/j.commatsci.2021.111024

Cited by 2 publications

(2 citation statements)

References 39 publications

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“…Recently, these compounds have garnered attention across various areas, including the oxygen evolution reaction (OER) [1][2][3], spintronic devices [4,5], anisotropic magnetoresistance [6][7][8], and superconductivity [9,10]. These compounds provide valuable insights into the intricate relationship among crystal structure, electronic configurations, and magnetic behavior [11][12][13][14].…”

Section: Introductionmentioning

confidence: 99%

“…In the FM configuration, the magnetic ordering of the nearest-neighbor Mn sites aligns, while in the G-AFM configuration, it alternates for each Mn site. In the theoretical simulations, this 3C-SrMnO 3 supercell can also transform into a primitive cell of face-center (p-fcc) structure (containing 10 atoms) [14], as illustrated in figure 1(b). Turning to the magnetic configuration in bulk SrMnO 3 , the 4H-, 6H-, and 3C-SrMnO 3 polymorphs are observed with the G-AFM magnetic ordering below the Néel temperature (T N ), reported between 230 and 280 K [19,[23][24][25][26].…”

Section: Introductionmentioning

confidence: 99%

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Structural phase transition of G-type antiferromagnetic SrMnO₃ under pressure

Sukserm,

Pinsook,

Bovornratanaraks

2024

Phys. Scr.

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SrMnO3 is a versatile material with applications in transistors, supercapacitors, and spintronic devices. This study employs the DFT+U calculations to investigate the electronic and magnetic properties of two polymorphs: 4H-SrMnO3 and 3C-SrMnO3 under isotropic pressure conditions up to 60 GPa. A novel approach based on density functional perturbation theory (DFPT) is employed to precisely determine the on-site Hubbard U value, yielding a computed value of 4.552 eV, consistent with experimental reports. Below P = 14 GPa, the G-AFM phase of 4H-SrMnO3 is the most favored stable, and transitioning to the G-AFM phase of 3C-SrMnO3 beyond 14 GPa. Notably, we observed significant changes in the band gaps, exhibiting an increasing trend under isotropic pressure,while the magnetic moments of the Mn sites exhibit a decreasing trend from ≈ 2.8 μB to ≈ 2.3 μB for P = 0 GPa and 60 GPa, respectively. The projected density of states (PDOS) reveals the p-d hybridization contributions between the 3d-Mn and 2p-O covalent bonds, along with d-d Mott Hubbard interactions within the localized 3d orbitals of neighboring Mn-Mn atoms. Furthermore, a decrease in the Mn1-O-Mn2 distance prompts enhanced charge transfer which was facilitated by ligand holes, leading to a noticeable decrease in the magnetic moment of the Mn site in the G-AFM phase of SrMnO3.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Structural phase transition of G-type antiferromagnetic SrMnO₃ under pressure

Sukserm,

Pinsook,

Bovornratanaraks

2024

Phys. Scr.

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Possible helimagnetic order in Co4+-containing perovskites Sr1−xCaxCoO3

et al. 2022

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We systematically synthesized perovskite-type oxides Sr1−xCaxCoO3 containing unusually high valence Co4+ ions by a high pressure technique and investigated the effect of systematic lattice change on the magnetic and electronic properties. As the Ca content x exceeds about 0.6, the structure changes from cubic to orthorhombic, which is supported by the first-principles calculations of enthalpy. Upon the orthorhombic distortion, the ground state remains to be apparently ferromagnetic, with a slight drop of the Curie temperature. Importantly, the compounds with x larger than 0.8 show antiferromagnetic behavior, with positive Weiss temperatures and nonlinear magnetization curves at the lowest temperature, implying that the ground state is non-collinear antiferromagnetic or helimagnetic. Considering the incoherent metallic behavior and the suppression of the electronic specific heat at the high x region, the possible emergence of a helimagnetic state in Sr1−xCaxCoO3 is discussed in terms of the bandwidth narrowing and the double-exchange mechanism with the negative charge transfer energy, as well as the spin frustration, owing to the next-nearest neighbor interaction.

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Band topology resisted spin-state evolution of perovskite ACoO3 (A = Ca, Sr) under pressure

Cited by 2 publications

References 39 publications

Structural phase transition of G-type antiferromagnetic SrMnO₃ under pressure

Structural phase transition of G-type antiferromagnetic SrMnO₃ under pressure

Possible helimagnetic order in Co4+-containing perovskites Sr1−xCaxCoO3

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Band topology resisted spin-state evolution of perovskite ACoO3 (A = Ca, Sr) under pressure

Cited by 2 publications

References 39 publications

Structural phase transition of G-type antiferromagnetic SrMnO3 under pressure

Structural phase transition of G-type antiferromagnetic SrMnO3 under pressure

Possible helimagnetic order in Co4+-containing perovskites Sr1−xCaxCoO3

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Product

Resources

About

Structural phase transition of G-type antiferromagnetic SrMnO₃ under pressure

Structural phase transition of G-type antiferromagnetic SrMnO₃ under pressure