Controlling magnetic exchange and anisotropy by nonmagnetic ligand substitution in layered 
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Basnet, Rabindra; Kotur, Kamila M; Rybak, Miłosz; Stephenson, Cory; Bishop, Samuel; Autieri, Carmine; Birowska, Magdalena; Hu, Jin

doi:10.1103/physrevresearch.4.023256

Cited by 37 publications

(20 citation statements)

References 87 publications

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“…Figure a and b presents the schematic side and top views of the crystalline structure of MnPS 3 ; under ambient conditions, MnPS 3 is an antiferromagnetic material, , which stacks in a monoclinic space group C 2/ m , each unit cell is composed of two Mn 2+ cations and one [P 2 S 6 ] 4– anion, in which the transition-metal atom Mn is covalently bonded with six S atoms and the P atom is coordinated with three S atoms and one P atom to form [P 2 S 6 ] 4– , arranging as a honeycomb structure . As shown in Figure c, the XRD pattern of multilayer MnPS 3 (Figure b) is well consistent with the corresponding PDF card under ambient conditions, indicating a pure C 2/ m phase of our sample under ambient conditions.…”

Section: Resultsmentioning

confidence: 99%

Lattice and Electronic Structural Evolutions in Compressed Multilayer MnPS₃

Yan,

Feng,

Zhu

et al. 2023

J. Phys. Chem. C

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MnPS 3 , a novel ternary-layered material, has attracted extensive attention in materials, physics, and chemistry owing to its excellent electrical transport and photoelectric properties. Pressure is a useful technique to explore unprecedented phenomena and properties in condensed matter. In this study, combining high-pressure Raman spectroscopy, high-pressure absorption spectroscopy measurements, and first-principles calculations, the pressure-induced lattice and electronic structural evolutions of multilayer MnPS 3 were uncovered. A pressureinduced lifted symmetry (layer sliding) of multilayer MnPS 3 from the C2/m-staggered P-dimer phase (phase I) to P3̅ 1m aligned Pdimer phase (phase II) at 6.7 GPa was demonstrated, evidenced by the overlap of E g 5 and A 1g 3 modes under high pressure and further first-principles calculations. Meanwhile, the linearly decreased optical band gap with pressure indicated that the chargetransfer excitations that define the gap were confined in intra-slab in nature regardless of the interlayer sliding. Further calculated band gap structure also suggested that no obvious electronic structural phase transition occurred in multilayer MnPS 3 during the pressure-induced phase transition of multilayer MnPS 3 except from a decreased band gap with pressure. In addition, both the results of absorption spectroscopy measurements and first-principles calculation demonstrated that multilayer MnPS 3 remained to be a direct band gap semiconductor up to 21.8 GPa. Our findings are of great significance in expanding the application of compressive MnPS 3 in photoelectric devices.

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Section: Resultsmentioning

confidence: 99%

Lattice and Electronic Structural Evolutions in Compressed Multilayer MnPS₃

Yan,

Feng,

Zhu

et al. 2023

J. Phys. Chem. C

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“…The Hubbard U correction to GGA (GGA+U) is used to correct the self-interaction error of GGA, where the U value of Mn is set as 5.0 eV based on previous work. 17 (CI-NEB) method to find the minimum-energy path by including several intermediate images between the initial and final states. During geometrical optimization, the Hellmann−Feynman force convergence criterion on each atom is set to be less than 0.05 eV/Å, and the tolerance of self-consistency reaches at least 0.01 meV in total energy.…”

Section: Methodsmentioning

confidence: 99%

“…The generalized gradient approximation (GGA) with the function of Perdew–Burke–Ernzerhof (PBE) is employed to describe exchange correlation with a plane wave cutoff of 520 eV. The Hubbard U correction to GGA (GGA+ U ) is used to correct the self-interaction error of GGA, where the U value of Mn is set as 5.0 eV based on previous work . A 4 × 2 × 5 k -mesh with Monkhorst–Pack scheme is used for the unit cell.…”

Section: Methodsmentioning

confidence: 99%

Screening Topological Quantum Cathode Materials for K-Ion Batteries by Graph Neural Network and First-Principles Calculations

Wang

Liu

et al. 2023

ACS Appl. Energy Mater.

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Among the key parts of metal-ion batteries, cathode materials significantly affect the energy density and cycling stability. However, due to the large size of K + , not much progress has been made on cathode materials for K-ion batteries (KIBs). In this study, using the Atomistic Line Graph Neural Network and first-principles calculations, for the first time we screen cathode materials for KIBs from 7385 topological quantum materials with high electronic conductivity and reversible capacity. The experimentally synthesized K 2 MnS 2 is discovered to have a reversible capacity of 203.8 mAh/g, an energy density of 564.5 Wh/kg, a small volume change of 6.4%, and multiple channels for K + transport with fast dynamics. Furthermore, K 2 MnS 2 shows high electrochemical interface stability with the reported solid electrolytes of K 4 V 2 O 7 , and K 3 NbP 2 O 9 . These findings suggest that topological quantum materials expand the design space of battery cathodes.

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“…31,32 Regarding the well-known antiferromagnetic 2D materials, we could not find any altermagnetism in the van der Waals system due to the high symmetry of these systems. [33][34][35] A usual structural distortion that lowers the symmetry in the van der Waals systems is due to the onedimensional spin Peierls instability, 36 however, the spin Peierls instability produces simple translations without rotations not leading to altermagnetism. Therefore, the simplest way to obtain altermagnetism in low dimensions is from thin films of 3D altermagnetic systems.…”

Section: Introductionmentioning

confidence: 99%

Altermagnetic surface states: towards the observation and utilization of altermagnetism in thin films, interfaces and topological materials

Sattigeri,

Cuono,

Autieri

2023

Nanoscale

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Controlling magnetic exchange and anisotropy by nonmagnetic ligand substitution in layered MPX3 ( M=Ni , Mn;

Cited by 37 publications

References 87 publications

Lattice and Electronic Structural Evolutions in Compressed Multilayer MnPS₃

Lattice and Electronic Structural Evolutions in Compressed Multilayer MnPS₃

Screening Topological Quantum Cathode Materials for K-Ion Batteries by Graph Neural Network and First-Principles Calculations

Altermagnetic surface states: towards the observation and utilization of altermagnetism in thin films, interfaces and topological materials

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Controlling magnetic exchange and anisotropy by nonmagnetic ligand substitution in layered MPX3 ( M=Ni , Mn;

Cited by 37 publications

References 87 publications

Lattice and Electronic Structural Evolutions in Compressed Multilayer MnPS3

Lattice and Electronic Structural Evolutions in Compressed Multilayer MnPS3

Screening Topological Quantum Cathode Materials for K-Ion Batteries by Graph Neural Network and First-Principles Calculations

Altermagnetic surface states: towards the observation and utilization of altermagnetism in thin films, interfaces and topological materials

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Lattice and Electronic Structural Evolutions in Compressed Multilayer MnPS₃

Lattice and Electronic Structural Evolutions in Compressed Multilayer MnPS₃