Two-dimensional altermagnets from high throughput computational screening: Symmetry requirements, chiral magnons, and spin-orbit effects

Applied Physics Letters, Journal Year: 2024, Volume and Issue: 124(18)

Published: April 29, 2024

We present a high throughput computational search for altermagnetism in two-dimensional (2D) materials based on the Computational 2D Materials Database (C2DB). start by showing that symmetry requirements are somewhat more strict compared to bulk and applying these yields total of seven altermagnets C2DB. The collinear ground state monolayers is verified spin spiral calculations using generalized Bloch theorem. focus four d-wave altermagnetic belonging P21′/c′ magnetic space group—RuF4, VF4, AgF2, OsF4. first three known experimentally as van der Waals bonded likely be exfoliable from their parent compounds. perform detailed analysis electronic structure non-relativistic splitting k-space exemplified RuF4. magnon spectrum RuF4 calculated force theorem, it shown symmetries enforce degenerate bands anti-ferromagnets absent give rise non-degenerate spectrum. then include spin–orbit effects show will dominate magnons Finally, we provide an example i-wave 2H-phase FeBr3.

Language: Английский

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Atomic-scale identification of active sites of oxygen reduction nanocatalysts

Nature Catalysis, Journal Year: 2024, Volume and Issue: 7(7), P. 796 - 806

Published: July 8, 2024

Language: Английский

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On transient absorption and dual emission of the atomically precise, DNA-stabilized silver nanocluster Ag₁₆Cl₂

Chemical Communications, Journal Year: 2024, Volume and Issue: 60(24), P. 3315 - 3318

Published: Jan. 1, 2024

DNA-stabilized silver nanoclusters with 10 to 30 atoms are interesting biocompatible nanomaterials intriguing fluorescence properties. However, they not well understood, since atom-scale high level theoretical calculations have been possible due a lack of firm experimental structural information. Here, by using density functional theory (DFT), we study the recently atomically resolved (DNA)

Language: Английский

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i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations

The Journal of Chemical Physics, Journal Year: 2024, Volume and Issue: 161(6)

Published: Aug. 14, 2024

Atomic-scale simulations have progressed tremendously over the past decade, largely thanks to availability of machine-learning interatomic potentials. These potentials combine accuracy electronic structure calculations with ability reach extensive length and time scales. The i-PI package facilitates integrating latest developments in this field advanced modeling techniques a modular software architecture based on inter-process communication through socket interface. choice Python for implementation rapid prototyping but can add computational overhead. In new release, we carefully benchmarked optimized several common simulation scenarios, making such overhead negligible when is used model systems up tens thousands atoms using widely adopted machine learning potentials, as Behler–Parinello, DeePMD, MACE neural networks. We also present features, including an efficient algorithm bosonic fermionic exchange, framework uncertainty quantification be conjunction infrastructure that allows deeper integration electronic-driven simulations, approach simulate coupled photon-nuclear dynamics optical or plasmonic cavities.

Language: Английский

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Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

Digital Discovery, Journal Year: 2024, Volume and Issue: 3(8), P. 1509 - 1533

Published: Jan. 1, 2024

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability materials chemical data. Since first release OPTIMADE specification (v1.0), API has undergone significant development, leading v1.2 release, underpinned multiple scientific studies. In this work, we highlight latest features format, accompanying software tools, provide an update on implementation in contributing databases. We end by providing several use cases that demonstrate utility research continue drive its ongoing development.

Language: Английский

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Plasmon Hybridization in Rotation Bimetallic-Chain System

The Journal of Physical Chemistry C, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 23, 2025

Plasmon hybridization phenomena in metallic chain heterodimers represent a frontier nanoscale optoelectronic research, offering insights into the quantum mechanisms that govern their behavior. Utilizing first-principles-based computational methods, we conduct systematic study dimer configurations formed by Na8 and Mg8 chains, encompassing homodimer, Na8Mg8 heterodimer. The reveals with variation of bichain rotation angles, plasmonic resonance modes within dimers undergo significant hybridization, resulting emergence new split peaks at lower-energy range due to longitude mode transverse middle induced it. At high-energy range, multipole on other is center, interaction results splitting appearance hidden as angle increases. Both excitation orthogonal direction electromagnetic field enhancement effects confirm which also provides tenability plasmon resonance. This research theoretical perspective for understanding offers important guidance designing novel devices based molecular plasmonics.

Language: Английский

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Effect of Hubbard U-corrections on the electronic and magnetic properties of 2D materials: a high-throughput study

npj Computational Materials, Journal Year: 2025, Volume and Issue: 11(1)

Published: Jan. 24, 2025

We conduct a systematic investigation of the role Hubbard U corrections in electronic structure calculations two-dimensional (2D) materials containing 3d transition metals. Specifically, we use density functional theory (DFT) with PBE and PBE+U approximations to calculate crystal structure, band gaps, magnetic parameters 638 monolayers. Based on comprehensive comparison experiments first establish that inclusion correction worsens accuracy for lattice constants. Consequently, structures are used subsequent property evaluations. The gaps show significant dependence U. In particular, 134 (21%) parameter induces metal-to-insulator transition. For moment, exchange coupling, anisotropy parameters. contrast size moments shows only weak Both energies systematically reduced by correction. On this basis conclude will lead lower predicted Curie temperatures 2D materials. All calculated properties available Computational Materials Database (C2DB).

Language: Английский

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Predicting electrocatalytic urea synthesis using a two-dimensional descriptor

Communications Chemistry, Journal Year: 2025, Volume and Issue: 8(1)

Published: Feb. 3, 2025

Electrochemical synthesis routes powered by renewable electricity can provide sustainable chemical commodities replacing conventional fossil-based processes. Increasing research focuses on value-added chemicals like the indispensable fertilizer urea, which also constitutes a study case for electrochemical CN-coupling. To guide identification of highly selective catalysts, we aim to new insight analysing existing experimental data selectivity transition metal catalysts towards electrochemically synthesized urea. Firstly, project high dimensional using principal component analysis (PCA) lower dimensions, and thereby confirm that urea is correlated with CO NH3. Furthermore, identified most suitable two-dimensional descriptors prediction out various adsorption energies calculated density functional theory (DFT). We suggest *H *O slabs predict in co-reduction CO2 nitrite ( NO2- ).

Language: Английский

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SOLAX: A Python solver for fermionic quantum systems with neural network support

SciPost Physics Codebases, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 20, 2025

Numerical modeling of fermionic many-body quantum systems presents similar challenges across various research domains, necessitating universal tools, including state-of-the-art machine learning techniques. Here, we introduce SOLAX, a Python library designed to compute and analyze using the formalism second quantization. SOLAX provides modular framework for constructing manipulating basis sets, states, operators, facilitating simulation electronic structures determining states in finite-size Hilbert spaces. The integrates capabilities mitigate exponential growth space dimensions large clusters. core low-level functionalities are implemented recently developed JAX. Demonstrated through its application Single Impurity Anderson Model, offers flexible powerful tool researchers addressing broad spectrum fields, atomic physics, chemistry, condensed matter physics.

Language: Английский

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Efficient Modeling of Structural, Electronic, and Optical Properties of Silver and Gold Metal Nanoclusters and Alloys Using Optimized SCC-DFTB Parameters

The Journal of Physical Chemistry C, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 8, 2025

Computation of optical properties using conventional time-dependent density functional theory (TD-DFT) is time-consuming and memory-intensive. In this study, we investigate the accuracy efficiency tight binding (DFTB) framework with newly optimized Slater–Koster (SK) parameters for modeling structural, electronic properties, absorption spectra silver gold nanoclusters their alloys. Our investigation ground state (GS) demonstrates that developed GS-SK enable DFTB to closely approximate DFT-calculated bond lengths octahedron, tetrahedron, icosahedra, truncated octahedron sizes Agn/Aun (n = 19, 20, 38, 55), Ag20/Au20 nanoalloys, a maximum deviation approximately 0.15 Å. Formation energy results indicate can estimate changes in formation energies alloy composition, comparison structures Ag20, Au20, AgAu approximation reveals good agreement projected states (DOS) profiles levels. A second set SK parameters, ES-SK, has been describe excited (ES) including Ag19, tetrahedral Agn 56, 84), Ag38, icosahedra Ag55 closed-shell clusters counterparts over broad range compositions. This parametrization uses TD-DFTB calculations fine-tunes d p eigenvalues by comparing them reference from first-principles TD-DFT. enables generation match when plasmon excitation dominant, as demonstrated studying plasmonic icosahedral Aun 309 561) nanoparticles. includes rapid loss quality Au partially replaces Ag clusters. These provide foundation addressing computational bottlenecks plasmonics new prospects applications quantum bimetallic

Language: Английский

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