Cover Image

Determination of Density Functional Tight Binding Models for Cerium Allotropes

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Goldman, Nir, Samtsevych, Artem, Panosetti, Chiara
Format:	Preprint
Published:	2026
Subjects:	Materials Science
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Adaptive Slater Koster Parameters: Crossing Oxidation States with Density Functional Tight Binding
by: Song, Yihua, et al.
Published: (2026)

Creation of an Fe$_3$P Schreibersite Density Functional Tight Binding Model for Astrobiological Simulations
by: Dettori, Riccardo, et al.
Published: (2024)

Low‐Cost Periodic Calculations of Metal‐Organic Frameworks: A GFN1‐xTB Perspective
by: Mateusz Pokora, et al.
Published: (2025)

Choosing Tight-Binding Models for Accurate Optoelectronic Responses
by: Ghosh, Andreas, et al.
Published: (2024)

CHIPS-TB: Evaluating Tight-Binding Models For Metals, Semiconductors, and Insulators
by: Park, In Jun, et al.
Published: (2025)

Optimization of Ab-Initio Based Tight-Binding Models
by: Dick, Henrik, et al.
Published: (2025)

Quantum Calculations of Hydrogen Absorption and Diffusivity in Bulk $\mathrm{CeO_2}$
by: Stimac, Jared C., et al.
Published: (2024)

Tight-Binding Models for Lone Pair, Heteroanionic Solids, and Application to Layered Oxyhalides
by: Ward, Emily G., et al.
Published: (2024)

Density Functional Leveraged Tight-binding Insights into Inorganic Halide Perovskites
by: Shaheen, Misbah, et al.
Published: (2025)

Comparative Analysis of Tight-Binding models for Transition Metal Dichalcogenides
by: Jorissen, Bert, et al.
Published: (2023)

Single Pair of Charge-two Weyl Fermions in Chiral Boron Allotropes
by: Zheng, Hui-Jing, et al.
Published: (2026)

Effective Tight-Binding Model of Compensated Ferrimagnetic Weyl Semimetal with Spontaneous Orbital Magnetization
by: Meguro, Tomonari, et al.
Published: (2023)

Ideal Nodal-Sphere Semimetal in the Three-Dimensional Boron Allotrope CT-B$_{24}$
by: Gao, Xiao-jing, et al.
Published: (2025)

TBPLaS 2.0: a Tight-Binding Package for Large-scale Simulation
by: Li, Yunhai, et al.
Published: (2025)

Correlated Electron Effects in Chromium Trihalide Hetostructures with Graphene: A Tight-Binding Model Perspective
by: Rozhansky, Igor, et al.
Published: (2024)

Hexa-Graphyne: A Transparent and Semimetallic 2D Carbon Allotrope with Distinct Optical Properties
by: de Lima, Jhionathan, et al.
Published: (2025)

Cyclo-Graphyne: A Highly Porous and Semimetallic 2D Carbon Allotrope with Dirac Cones
by: de Lima, Jhionathan, et al.
Published: (2025)

Adsorption Behavior of Greenhouse Gases on Carbon Nanobelts: A Semi-Empirical Tight-Binding Approach for Environmental Application
by: Aguiar, C., et al.
Published: (2025)

$β$-Irida-Graphene: A New 2D Carbon Allotrope for Sodium-Ion Battery Anodes
by: Laranjeira, José A. S., et al.
Published: (2025)

First-Principles and Machine Learning Investigation of the Structural and Optoelectronic Properties of Dodecaphenylyne: A Novel Carbon Allotrope
by: Lima, Kleuton A. L., et al.
Published: (2025)

Novel 3D Pentagraphene Allotropes: Stability, Electronic, Mechanical, and Optical Properties
by: Félix, I. M., et al.
Published: (2025)

GPUTB: Efficient Machine Learning Tight-Binding Method for Large-Scale Electronic Properties Calculations
by: Wang, Yunlong, et al.
Published: (2025)

TPHE-Graphene: A First-Principles Study of a New 2D Carbon Allotrope for Hydrogen Storage
by: Laranjeira, José A. S., et al.
Published: (2025)

Laser induced transition in Cerium Oxide thin film
by: Paul, Mousri, et al.
Published: (2024)

Synthesis, Solvent-dependent Self-Assembly and Partial Oxidation of Ultrathin Cerium Fluoride Nanoplatelets
by: Moretti, Chiara, et al.
Published: (2026)

Exploring the Electronic Potential of Effective Tight$-$Binding Hamiltonians
by: Candiotto, Graziâni
Published: (2024)

Sodium-Decorated Ennea-Graphene: A Novel 2D Carbon Allotrope for High-Capacity Hydrogen Storage
by: Huacarpuma, Bill D. Aparicio, et al.
Published: (2025)

Assessing Vibrational Frequencies of CO Adsorbed on Cerium Oxide Surfaces Using SCAN and r2SCAN Functionals
by: Contreras-Payares, Alexander, et al.
Published: (2025)

Advancing excited-state simulations for TADF emitters: An eXtended Tight-Binding framework for high-throughput screening and design
by: Njafa, Jean-Pierre Tchapet, et al.
Published: (2025)

Stoichiometry Dependent Properties of Cerium Hydride: An Active Learning Developed Interatomic Potential Study
by: Hamilton, Brenden W., et al.
Published: (2026)

Physicochemical Characterization of a New 2D Semiconductor Carbon Allotrope, C16: An Investigation via Density Functional Theory and Machine Learning-based Molecular Dynamics
by: Lima, Kleuton A. L., et al.
Published: (2025)

Spectroscopic Determination of Site-Selective Ligand Binding on Single Anisotropic Nanocrystals
by: Le, Dong, et al.
Published: (2025)

Discovery of Novel Silicon Allotropes with Optimized Band Gaps to Enhance Solar Cell Efficiency through Evolutionary Algorithms and Machine Learning
by: Yaghoobi, Mostafa, et al.
Published: (2024)

Plasmon-Induced Tuning of Cerium Oxidation States in Au@CeO$_x$ Core@Shell Nanoparticles
by: Beranová, Klára, et al.
Published: (2025)

Determining Exciton Binding Energy and Reduced Effective Mass in Metal Tri-Halide Perovskites from Optical and Impedance Spectroscopy Measurements
by: Lizárraga, K., et al.
Published: (2025)

Combining Machine Learning Models with First-Principles High-Throughput Calculation to Accelerate the Search of Promising Thermoelectric Materials
by: Fan, Tao, et al.
Published: (2024)

Variational Density Functional Perturbation Theory for Metals
by: Gonze, Xavier, et al.
Published: (2024)

Cerium doped graphene-based materials towards oxygen reduction reaction catalysis
by: Lucchetti, Lanna E. B., et al.
Published: (2025)

Tight-binding model: correction of the d-band approximation
by: Eone, Jacques R.
Published: (2021)

Estimation Enhancing in Optoelectronic Property: A Novel Approach Using Orbital Interaction Parameters and Tight-Binding
by: Zargar, Ali Haji Ebrahim, et al.
Published: (2024)