A5018878464- Various Chemistry Research Topics
- X-ray Diffraction in Crystallography
- Machine Learning in Materials Science
- Crystallography and molecular interactions
- Inorganic Chemistry and Materials
- Phase-change materials and chalcogenides
- Advanced Chemical Physics Studies
- Advancements in Battery Materials
- Solid-state spectroscopy and crystallography
- Chalcogenide Semiconductor Thin Films
- Advanced Battery Materials and Technologies
- Crystallization and Solubility Studies
- Nonlinear Optical Materials Research
- Graphene research and applications
- Crustacean biology and ecology
- Crystal Structures and Properties
- Molecular spectroscopy and chirality
- Advanced Thermoelectric Materials and Devices
- Software Engineering Research
- Electronic and Structural Properties of Oxides
- Rare-earth and actinide compounds
- Semiconductor materials and interfaces
- Thermal and Kinetic Analysis
- Advancements in Solid Oxide Fuel Cells
- Organoselenium and organotellurium chemistry
Federal Institute For Materials Research and Testing
2023-2025
RWTH Aachen University
2018-2022
Jülich Aachen Research Alliance
2019
FH Aachen
2019
Abstract We present an update on recently developed methodology and functionality in the computer program Local Orbital Basis Suite Toward Electronic‐Structure Reconstruction (LOBSTER) for chemical‐bonding analysis periodic systems. LOBSTER is based analytic projection from projector‐augmented wave (PAW) density‐functional theory (DFT) computations (Maintz et al., J. Comput. Chem. 2013 , 34 2557), reconstructing chemical information terms of local, auxiliary atomic orbitals thereby opening...
The crystal orbital bond index (COBI) is a new and intuitive method for quantifying covalent bonding in solid-state materials. COBI based on the by Wiberg Mayer extends their ideas to case of translationally invariant objects, that is, crystalline matter. COBI's qualitative interpretation resembles well-established overlap population Hamilton methods but should be more familiar chemists since it directly relates classical order. In contrast aforementioned descriptors, also allows examining...
Chemically understanding the electronic structure of a given material provides valuable information about its chemical as well physical nature and, hence, is key to designing materials with desired properties. For example, rationalize structures solid-state in terms valence-electron distribution, highly schematic, essentially non-quantum-mechanical electron-partitioning models such Zintl-Klemm concept have been introduced by assuming idealized ionic charges. To go beyond limits...
Identifying strategies for beneficial band engineering is crucial the optimization of thermoelectric (TE) materials. In this study, we demonstrate effects ionic dopants on n-type Mg3 Sb2 . Using band-resolved projected crystal orbital Hamilton population, covalent characters bonding between Mg atoms at different sites are observed. By partially substituting octahedral with more dopants, such as Ca and Yb, conduction minimum (CBM) altered to be anisotropic an enhanced degeneracy 7. The CBM...
Layered phase-change materials in the Ge-Sb-Te system are widely used data storage and subject of intense research to understand quantum-chemical origin their unique properties. To uncover nature underlying periodic wavefunction, we have studied interacting atomic orbitals including phases by means crystal orbital bond index fragment analysis. In full accord with findings based on projected force constants, demonstrate role multicenter bonding along straight connectivities. While resulting...
Solid-state lanthanide (Ln) borides of the simple LnB6 composition not only exhibit exciting physical behavior, in particular magnetic properties, but their electronic structure and chemical bonding are particularly intriguing as well. To shed more light on latter, we have performed quantum-chemical (DFT+ U) electronic-structure calculations analyses entire series with Ln from La to Lu. Trivially, boron framework is held together by B 2sp orbitals, this bonds atoms via covalent-ionic...
High-throughput density functional theory (DFT) calculations have become a vital element of computational materials science, enabling screening, property database generation, and training “universal” machine learning models. While several software frameworks emerged to support these efforts, new developments such as learned force fields increased demands for more flexible programmable workflow solutions. This manuscript introduces atomate2, comprehensive evolution our original atomate...
Abstract Recently, all-optical memory and optical-computation properties of phase-change materials are receiving intensive attention. Because writing/erasing information in these devices is usually achieved by laser pulses, the interaction between becomes a key issue for such new applications. In this work, time-dependent density-functional theory molecular-dynamics study, physics underlying optical excitation induced amorphization Sc-Sb-Te revealed, which goes back to superatom-like...
We present a first-principles study based on plane-wave-derived Löwdin population analysis and other local bonding descriptors to investigate cathode anode materials for lithium- sodium-ion batteries, with special emphasis complex nitrogen chemistry. By comparing the charges of commonly used electrode phases such as salts dicyanamide nanoporous carbon-based compounds, new conclusions an improved intercalation behavior latter are derived. In addition, we explore stability upon Li Na removal,...
software aids in extracting quantum-chemical bonding information from materials by projecting the plane-wave based wave functions density functional theory (DFT) onto an atomic orbital basis.LobsterEnv, a module implemented pymatgen (Ong et al., 2013) some of authors this package, facilitates use obtained LOBSTER calculations to identify neighbors and coordination environments.LobsterPy is Python package that offers set convenient tools further analyze summarize LobsterEnv outputs form JSONs...
Understanding the nature of electron holes in mixed protonic–electronic conducting perovskites is key to successful development novel electrode materials for protonic ceramic fuel and electrolyzer cells (PCFCs). Here, we use density functional theory investigate orbital interactions defect chemistry BaFeO3−δ─a model material more complex cation stoichiometries used PCFCs. The calculations revealed BaFeO3−δ be a negative charge-transfer with dominating d5L ( L = ligand hole) configuration....
Quaternary transition metal cyanamides Na2MSn2(NCN)6 with M = Mn, Fe, Co, and Ni were prepared via solid-state metathesis reactions between Na2Sn(NCN)3 binary fluorides MF2 in a 2:1 molar ratio. All phases crystallize isotypically [NiAs]-derived structures (P3̅1m) inter- intra-layer cation ordering over the octahedral sites. This leads to highly asymmetric coordination of NCN2- anion, resulting strong degree cyanamide character, which is confirmed IR measurements. Intriguingly, optical...
Machine learning has become ubiquitous in materials modelling and now routinely enables large-scale atomistic simulations with quantum-mechanical accuracy. However, developing machine-learned interatomic potentials requires high-quality training data, the manual generation curation of such data can be a major bottleneck. Here, we introduce an automated framework for exploration fitting potential-energy surfaces, implemented openly available software package that call autoplex (`automatic...