2026-05-31T06:51:43Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:cpm3d-be808 2025-12-18T16:43:08Z openaire_data community-mcarchive

Tyrpenou, Christos Volonakis, George Tyrpenou, Christos Grandhi, G. Krishnamurthy Vivo, Paola Kepenekian, Mikaël Volonakis, George 2025-12-18 This study employed density functional theory in combination with the Materials Project database to systematically screen the unexplored phase space of Ag–In–I double salts. High-throughput screening of the Ag–In–I ternary phase space reveals several stable and metastable compounds belonging to two distinct structural families: tetrahedrally and octahedrally coordinated phases, with characteristic band gaps of approximately 3.0 eV and 2.0 eV, respectively. Although these materials are unlikely to function as efficient photovoltaic absorbers, their tunable band gaps and favorable stability make them promising candidates for charge transport and other optoelectronic applications. This dataset contains the input and output files for all DFT and hybrid functional calculations, the theoretically predicted potential of each material as absorber layer under different lighting conditions, as computed by spectroscopic limited maximum efficiency metric, as well as the structures of the uniquely identified polymorphs. All data are organized such that files are grouped according to the figures in the main text, along with selected files from the supplementary material. application/gzip text/plain https://doi.org/10.24435/materialscloud:2w-zt oai:materialscloud.org:cpm3d-be808 mcid:2025.200 eng Materials Cloud https://doi.org/10.48550/arXiv.2512.08721 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:kv-m7 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode high-throughput perovskite inspired materials computational materials desing solar cells indoor photovoltaics Computational screening and discovery of Silver–Indium Halide double salts. info:eu-repo/semantics/other

oai:materialscloud.org:c7jrb-tcs64 2025-12-11T09:36:43Z openaire_data community-mcarchive

Poncé, Samuel Poncé, Samuel Gonze, Xavier 2025-12-11 The total energy is a fundamental characteristic of solids, molecules, and nanostructures. In most first-principles calculations of the total energy, the nuclear kinetic operator is decoupled from the many-body electronic Hamiltonian and the dynamics of the nuclei is reintroduced afterwards. This two-step procedure introduced by Born and Oppenheimer (BO) is approximate. Energies beyond the electronic and vibrational (or phononic) main contributions might be relevant when small energy differences are important, such as when predicting stable polymorphs or describing magnetic energy landscape. We clarify the different flavors of BO decoupling and give an exact formulation for the total energy in the basis of BO electronic wavefunctions. Then, we list contributions, beyond the main ones, that appear in a perturbative expansion in powers of M0-1/4, where M0 is a typical nuclear mass, up to sixth order. Some of these might be grouped and denoted the electron-phonon contribution to total energy,  Eelph, that first appears at fourth order. The electronic inertial mass contributes at sixth order. We clarify that the sum of the Allen-Heine-Cardona zero-point renormalization of eigenvalues over occupied states is not the electron-phonon contribution to the total energy but a part of the phononic contribution. The computation of the lowest-order Eelph is implemented and shown to be small but non-negligible (3.8 meV per atom) in the case of diamond and its hexagonal polymorph. We also estimate the electronic inertial mass contribution and confirm the size-consistency of all computed terms.  text/markdown application/gzip https://doi.org/10.24435/materialscloud:wx-qw oai:materialscloud.org:c7jrb-tcs64 mcid:2025.196 eng Materials Cloud https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:4d-rw info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Total Energy electron-phonon coupling ab-initio diamond In search of the electron-phonon contribution to total energy info:eu-repo/semantics/other

oai:materialscloud.org:vs5fd-dbv98 2025-12-19T07:56:31Z openaire_data community-mcarchive

Marazzi, Enrico Rignanese, Gian-Marco Marazzi, Enrico Poncé, Samuel Charlier, Jean-Christophe Rignanese, Gian-Marco 2025-12-05 Kohn anomalies are kinks or dips in phonon dispersions which are pronounced in low-dimensional materials. We investigate the effects of non-adiabatic phonon self-energy on Kohn anomalies in one-dimensional metals by developing a model that analyzes how the adiabatic phonon frequency, electron effective mass, and electron-phonon coupling strength influence phonon mode renormalization. We introduce an electron-phonon coupling strength threshold for low-temperature system instability, providing experimentalists with a tool to predict them. Finally, we validate the predictions of our model against first-principles calculations on a 4 Å-diameter carbon nanotube. The dataset includes dft input files used to produce the ab-initio data and scripts to reproduce the plots present in the paper application/zip application/zip application/zip text/markdown https://doi.org/10.24435/materialscloud:yx-x1 oai:materialscloud.org:vs5fd-dbv98 mcid:2025.188 eng Materials Cloud https://doi.org/10.1103/x69r-8fw1 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:m8-te info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Kohn anomalies electron-phonon coupling phonon self-energy electronic structure phonons Importance of non-adiabatic effects on Kohn anomalies in 1D metals info:eu-repo/semantics/other

oai:materialscloud.org:z41cv-q4h43 2026-04-17T09:11:32Z openaire_data community-mcarchive

Goswami, Rohit Goswami, Rohit 2026-04-17 The nudged elastic band (NEB) method is the standard approach for finding minimum energy paths and transition states on potential energy surfaces. Practical NEB calculations require several pre-processing steps: endpoint minimization, structural alignment, and initial path generation. These steps are typically handled by ad-hoc scripts or manual intervention, introducing errors and hindering reproducibility. We present a fully automated, open-source Snakemake workflow for small gas phase molecules that couples modern machine learning potentials (PET-MAD) to the eOn saddle point search software. Each step of the calculation lifecycle is encoded as an explicit dependency graph, from model retrieval and endpoint preparation through path initialization and band optimization. The workflow resolves all software dependencies from conda-forge, ensuring identical execution across platforms. Validation on the HCN to HNC isomerization demonstrates that the automated pipeline recovers the known single-barrier energy profile and product energy without manual intervention.   This record contains the data needed to "rehydrate" the Github repository to the point of submission including the models and results. text/markdown application/x-xz https://doi.org/10.24435/materialscloud:15-7q oai:materialscloud.org:z41cv-q4h43 mcid:2026.78 eng Materials Cloud https://neb-orchestrator.rgoswami.me https://github.com/HaoZeke/eon_orchestrator https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:sv-k4 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode nudged-elastic-band transition-state computational-chemistry Reproducible orchestration of best practices for reaction path optimization with the nudged elastic band info:eu-repo/semantics/other

oai:materialscloud.org:0n7bp-3dg82 2025-07-18T08:25:50Z openaire_data community-mcarchive

Lustemberg, Pablo G. Ganduglia-Pirovano, M. Verónica Rodríguez, José A. Fernández Villanueva, Estefanía Ramírez, Pedro J. Lustemberg, Pablo G. Pérez, Rubén Ganduglia-Pirovano, M. Verónica Rodríguez, José A. 2025-07-18 The direct conversion of methane-to-methanol remains a critical challenge in methane valorization. In this study, we unveil the crucial role of PdAu/CeO2 catalysts in enabling selective methane transformation under mild conditions, using only water as the sole oxidant. Through a combination of experimental techniques, including XPS and catalytic testing, alongside density functional theory (DFT) calculations, we demonstrate that a Pd0.3Au0.7/CeO2 catalyst, which predominantly exposes isolated Pd atoms, achieves remarkable methanol selectivity (&sim;80%) at 500 K with a 1:1 methaneto-water ratio. While Pd/CeO2 efficiently activates methane, its tendency for overreaction leads to complete methanol decomposition, thereby limiting selectivity. Alloying Pd withAu on ceria mitigates this over-reactivity, preventing methanol degradation while maintaining sufficient catalytic activity. The PdAu/CeO2 composite exhibits a synergistic effect: Pd in contact with the ceria support facilitates methane activation and water dissociation, while Au fine-tunes reactivity to promote methanol formation. DFT calculations confirm that isolated Pd sites at the PdAu/CeO2 interface play a key role in balancing activity and selectivity. This work underscores the importance of alloy/oxide interfaces in controlling selective methane conversion with water and offers valuable insights for designing highly efficient catalysts for methanol synthesis. application/gzip text/markdown text/plain https://doi.org/10.24435/materialscloud:nc-b8 oai:materialscloud.org:0n7bp-3dg82 mcid:2025.111 eng Materials Cloud https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:4y-bf info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Computational chemistry Heterogeneous catalysis Methane to methanol CH4 CH3OH Gold Palladium CeO2 ceria Alloy Bimetallic Nanoparticle DFT GOFEE Engineering PdAu/CeO2 alloy/oxide interfaces for selective methane-to-methanol conversion with water info:eu-repo/semantics/other

oai:materialscloud.org:3yke8-xxf82 2026-04-13T13:36:27Z openaire_data community-mcarchive

Garba, Ibrahim Buba Volonakis, George Garba, Ibrahim Buba Volonakis, George 2026-04-13 Vacancy-ordered double perovskites have emerged as lead-free alternatives, offering remarkable stability and compositional tunability for optoelectronic applications. In this study, we provide first-principles insights into their electronic properties, surface stability, and energy level alignment using a non-empirical dielectric-dependent hybrid functional. For representative family of the Cs2MX6, with M = Zr, Sn, Te, and X= Cl, Br, I, the predicted electronic band gaps are comparable to those obtained with the state-of-the-art GW method. We investigate the stability of these materials under simulated experimental conditions, considering both the rich and poor chemical potentials of their precursor salts. Our results indicate distinct regions of surface energy stability that favor CsX terminations. In contrast, MX4 terminations show in-gap surface states, which can act as trap states and reduce carrier lifetime. Finally, based solely on the intrinsic absolute energy levels, we identify promising candidates as charge transport/injection layers for typical photovoltaic and light-emitting applications. application/gzip application/gzip application/gzip application/zip text/plain application/zip https://doi.org/10.24435/materialscloud:4h-t4 oai:materialscloud.org:3yke8-xxf82 mcid:2026.74 eng Materials Cloud https://doi.org/10.48550/arXiv.2603.29066 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:at-ys info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode surface absolute energy levels vacancy ordered double perovskites charge transport layer density functional theory dielectric dependent hybrid functional Dataset for Energy level alignment of vacancy-ordered halide double perovskites info:eu-repo/semantics/other

oai:materialscloud.org:gwgsj-16a32 2026-02-17T15:41:50Z openaire_data community-mcarchive

Svejstrup Nielsen, Rasmus Labordet Álvarez, Ángel Tomm, Yvonne Gurieva, Galina Ortega-Guerrero, Andres Breternitz, Joachim Bastonero, Lorenzo Marzari, Nicola Pignedoli, Carlo Antonio Schorr, Susan Dimitrievska, Mirjana 2026-02-17 Chalcogenide perovskites have emerged as a promising class of materials for the next generation of optoelectronic applications, with BaZrS3 attracting significant attention due to its wide bandgap, earth-abundant composition, and thermal and chemical stability. However, previous studies have consistently reported weak and ambiguous photoluminescence (PL), regardless of synthesis method, raising questions about the intrinsic optoelectronic quality of this compound. In this work, strong, band-to-band-dominated PL is demonstrated at room temperature in high-quality BaZrS3 single crystals, with a PL quantum yield of &sim;0.005%. Despite the narrow, single-component PL emission band, time-resolved PL measurements reveal a carrier lifetime of 1.0 ± 0.2 ns. To understand the origin of the strong PL and short carrier lifetime, multiwavelength excitation and polarization-dependent Raman measurements are performed, supported by first-principles lattice dynamics calculations. All 23 theoretically predicted Raman-active modes and their symmetries are identified, providing a comprehensive reference for future studies. These results indicate that phonon-assisted carrier decay and nontrivial electron-phonon interactions contribute to the short carrier lifetimes, as evidenced by Raman spectroscopy and DFT calculations. Further studies on compositional variations or partial cation/anion substitutions can mitigate electron-phonon coupling and enhance carrier lifetimes. By establishing a detailed reference for the intrinsic vibrational and optoelectronic properties of BaZrS3, this work paves the way for further advancements in chalcogenide perovskites for energy and optoelectronic technologies. application/octet-stream application/octet-stream text/plain https://doi.org/10.24435/materialscloud:sz-c0 oai:materialscloud.org:gwgsj-16a32 mcid:2026.40 eng Materials Cloud https://doi.org/10.1002/adom.202500915 https://renkulab.io/p/aiida/materials-cloud-archive/sessions/01JZAQ1T34GEE1S98BV1300FXY/start?archive_url=https://archive.materialscloud.org/api/records/gwgsj-16a32/files/BaZrS3_geo_pdos.aiida/content https://renkulab.io/p/aiida/materials-cloud-archive/sessions/01JZAQ1T34GEE1S98BV1300FXY/start?archive_url=https://archive.materialscloud.org/api/records/gwgsj-16a32/files/BaZrS3_phonons_raman.aiida/content https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:wj-ng info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode BaZrS3 chalcogenide perovskite electron-phonon coupling Raman Spectroscopy Optoelectronic BaZrS3 lights up: the interplay of electrons, photons, and phonons in strongly luminescent single crystals info:eu-repo/semantics/other

oai:materialscloud.org:b0733-0bz44 2026-02-26T14:25:17Z openaire_data community-mcarchive

Fedorov, Igor Fedorov, Igor 2026-02-26 Van der Waals (vdW) interactions play a crucial role in the formation of various systems. Two-dimensional (2D) metals have attracted considerable attention due to their unique properties, particularly in applications where vdW interactions play a significant role.  In particular, a graphene template facilitates the self-assembly of 2D metal nanosheets. A study of vdW interactions between copperene and graphene has been carried out. The behavior of the binding energy of copperene/graphene is studied within the framework of DFT-D3. Collection of data, input and output files. Calculations were performed using Quantum ESPRESSO.   application/zip text/plain https://doi.org/10.24435/materialscloud:hb-fk oai:materialscloud.org:b0733-0bz44 mcid:2026.46 eng Materials Cloud https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:s1-ke info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Quantum ESPRESSO input files output files Long-range van der Waals forces between graphene and copperene: first principles calculations info:eu-repo/semantics/other

oai:materialscloud.org:granj-nhv94 2026-03-12T15:23:47Z openaire_data community-mcarchive

Turlo, Vladyslav Mackosz, Krzysztof Chudoba, Thomas Zawischa, Martin Hu, Yang Turlo, Vladyslav Michler, Johann Utke, Ivo 2026-03-12 Mechanical properties of ultrathin coatings can deviate from bulk values due to growth-stage and interface effects. Elastic moduli of bulk amorphous alumina were calculated using a near-ab initio-accurate neural-network interatomic potential to provide a modeling benchmark for hydroxylated alumina coatings deposited by atomic layer deposition at 50 °C. Experimentally, elastic moduli were evaluated by both spherical nanoindentation and laser-induced surface acoustic wave spectroscopy (LiSAWS). For coatings thicker than 7 nm, both techniques indicated a weakly decreasing modulus from ~137 GPa to ~126 GPa (nanoindentation) and ~116 GPa to ~108 GPa (LiSAWS). These values are consistent with the simulated Young’s modulus. application/zip text/plain https://doi.org/10.24435/materialscloud:rs-da oai:materialscloud.org:granj-nhv94 mcid:2026.60 eng Materials Cloud https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:c1-gb info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Spherical nanoindentation Laser-Induced Surface Acoustic Wave Spectroscopy (LiSAWS) Atomic Layer Deposition (ALD) ultrathin coatings Young's modulus yield strength hydroxylated alumina molecular dynamics foundation model MARVEL/P1 Modulus and yield strength determination at ultra-thin atomic layer deposited hydroxylated alumina coatings using spherical nanoindentation and surface acoustic waves info:eu-repo/semantics/other

oai:materialscloud.org:760 2021-03-02T14:33:44Z openaire_data community-mcarchive

Stolz, Samuel Widmer, Roland Stolz, Samuel Di Giovannantonio, Marco Urgel, José I. Sun, Qiang Kinikar, Amogh Borin Barin, Gabriela Bommert, Max Fasel, Roman Widmer, Roland 2021-03-02 The record contains the data to support the findings of our recent work on reversibility of the dehalogenation process in on-surface aryl-aryl coupling. In the emerging field of on‐surface synthesis, dehalogenative aryl–aryl coupling is unarguably the most prominent tool for the fabrication of covalently bonded carbon‐based nanomaterials. Despite its importance, the reaction kinetics are still poorly understood. Here we present a comprehensive temperature‐programmed x‐ray photoelectron spectroscopy investigation of reaction kinetics and energetics in the prototypical on‐surface dehalogenative polymerization of 4,4′′‐dibromo‐p‐terphenyl into poly(para‐phenylene) on two coinage metal surfaces, Cu(111) and Au(111). We find clear evidence for reversible dehalogenation on Au(111), which is inhibited on Cu(111) owing to the formation of organometallic intermediates. The incorporation of reversible dehalogenation in the reaction rate equations leads to excellent agreement with experimental data and allows extracting the relevant energy barriers. Our findings deepen the mechanistic understanding and call for its reassessment for surface‐confined aryl–aryl coupling on the most frequently used metal substrates. application/octet-stream application/gzip text/markdown https://doi.org/10.24435/materialscloud:71-t1 oai:materialscloud.org:760 mcid:2021.37 eng Materials Cloud https://doi.org/10.1002/anie.202005443 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:k4-6p info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode SNSF H2020 ONR aryl-aryl coupling dehalogenation surface chemistry Experimental Reversible dehalogenation in on-surface aryl-aryl coupling info:eu-repo/semantics/other .eJwdzN1ugjAYANB3-a6ZoZ-VWe7mT4kkLuq0lN6YSishFDEUIsb47lt2HuC8wFtrIA4nlM4jSqdhRBibYoSfAdx1aSHGAOqH7koP8Qsa22uje73r7LUaIYZWV2dTwDsAX3Stc-fqbwOeuCHHkahEXHNkg0kENZwRk7l6JTlRMp3ts1l9aESYY7ngjX8eT32-ReZOcvMsGo8FqvFnnbaCr7_-8Q8ZHpTUMo0y55ThfGnEfXmpSZrdvoejEAt4_wJOcEHe.ahvagA.Pi5wbHN5n3IyflBB0Nphn3EvYXY