Cover Image

Efficient absolute interface energy calculations for heterostructures: Synergy between localized basis sets and surface passivation techniques

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Chandrasekharan, Sreejith Pallikkara, Apergi, Sofia, Cornet, Charles, Pedesseau, Laurent
Format:	Preprint
Published:	2025
Subjects:	Materials Science Applied Physics Chemical Physics Computational Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Inevitable Si surface passivation prior to III-V/Si epitaxy: A strong impact on wetting properties
by: Chandrasekharan, S. Pallikkara, et al.
Published: (2023)

Full ab initio atomistic approach for morphology prediction of hetero-integrated crystals: A confrontation with experiments
by: Chandrasekharan, Sreejith Pallikkara, et al.
Published: (2025)

Stability of monodomain III-V crystals and antiphase boundaries over a Si monoatomic step
by: Gupta, D., et al.
Published: (2024)

Computational assessment of non-polar and polar GaP terminations for photoelectrochemical water splitting
by: Apergi, Sofia, et al.
Published: (2025)

Super-capacitors interfaced with quantum dots at the electrolyte/electrode interface: capacitance gain and fluorescence line-width narrowing
by: Grebel, H.
Published: (2025)

A combined criterion of surface free energy and roughness to predict the wettability of non-ideal low-energy surfaces
by: Shaker, Majid, et al.
Published: (2026)

Comparison between first-principles supercell calculations of polarons and the ab initio polaron equations
by: Dai, Zhenbang, et al.
Published: (2025)

Synthesis technique and electron beam damage study of nanometer-thin single-crystalline Thymine
by: Daoud, Hazem, et al.
Published: (2023)

Modification of adhesion between microparticles and engineered silicon surfaces
by: Resare, Fabian, et al.
Published: (2025)

Predicting complete basis set limit quasiparticle energies from triple-$ζ$ calculations
by: Baum, Dario, et al.
Published: (2025)

The influence of geometry and specific electronic and nuclear energy deposition on ion-stimulated desorption from thin self-supporting membranes
by: Holeňák, Radek, et al.
Published: (2024)

A PEMFC-based combined cooling heating and power (CCHP) system with flexible energy supply: Thermodynamic and economic analyses
by: Wang, Yuanming, et al.
Published: (2026)

The twisting dynamics of large lattice mismatch van der Waals heterostructures
by: Liao, Mengzhou, et al.
Published: (2024)

Compact Gaussian basis sets for stochastic DFT calculations
by: Fabian, Marcel David, et al.
Published: (2025)

Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method
by: Traore, Diata, et al.
Published: (2024)

Towards the superlubricity of polymer-steel interfaces with ionic liquids and carbon nanotubes
by: Wojciechowski, L., et al.
Published: (2024)

$CdTe_{0.25}Se_{0.75}$ Quantum Dots as Efficient Room Temperature Single Photon Source for Quantum Technology
by: Kaushik, Kush, et al.
Published: (2024)

Reconstructing Pristine Molecular Orbitals from Scanning Tunneling Microscopy Images via Artificial Intelligence Approaches
by: Zhu, Yu, et al.
Published: (2025)

Entropy Scaling for Diffusion Coefficients in Fluid Mixtures
by: Schmitt, Sebastian, et al.
Published: (2024)

Physics-based inverse modeling of battery degradation with Bayesian methods
by: Philipp, Micha C. J., et al.
Published: (2024)

Elliptical Silicon Nanowire Covered by the SEI in a 2D Chemo-Mechanical Simulation
by: Schoof, Raphael, et al.
Published: (2024)

A model for the current-voltage characteristic of membrane/electrolyte junctions
by: Mele, Leandro Julian, et al.
Published: (2024)

Transforming the Synthesis of Carbon Nanotubes with Machine Learning Models and Automation
by: Li, Yue, et al.
Published: (2024)

High permittivity processed SrTiO3 for metamaterials applications at terahertz frequencies
by: Dupas, Cyrielle, et al.
Published: (2017)

Singlet Fission Photovoltaics: Progress and Promising Pathways
by: Baldacchino, Alexander J., et al.
Published: (2022)

Chemical Control for the Morphogenesis of Conducting Polymer Dendrites in Water
by: Baron, Antoine, et al.
Published: (2025)

Beyond the Static Approximation: Assessing the Impact of Conformational and Kinetic Broadening on the Description of TADF Emitters
by: Beer, Daniel, et al.
Published: (2026)

Ferrofluid bend channel flows for multi-parameter tunable heat transfer enhancement Part 1 Numerical Modeling & Characterization
by: Anand, Nadish, et al.
Published: (2026)

Chemical and Isotopic Composition Analysis of Gas Mixtures Using High-Resolution Laser Spectroscopy
by: Meshcherinov, Viacheslav
Published: (2025)

Elucidating the role of electron transfer in the photoluminescence of $\mathrm{MoS_{2}}$ quantum dots synthesized by fs-pulse ablation
by: Sahoo, Anubhab, et al.
Published: (2024)

From Memory Traces to Surface Chemistry: Decoding REDOX Reactions
by: Silva, Ana Luiza Costa, et al.
Published: (2024)

Applicability of Ideal Gas Law in the Air-bearing of Hard Drives
by: Tom, Roshan Mathew, et al.
Published: (2024)

Vibrational strong coupling influences product selectivity in a model for post transition state bifurcation reactions
by: Mondal, Subhadip, et al.
Published: (2026)

Ferrofluid bend channel flows for multi-parameter tunable heat transfer enhancement Part 2 Deep Learning and Neural Network Modeling
by: Anand, Nadish, et al.
Published: (2026)

Equivalent circuit modeling of electron-hole recombination in semiconductor and mixed ionic-electronic conductor based devices
by: Moia, Davide
Published: (2024)

On Supercapacitors Time-Domain Spectroscopy. C/R Characteristic Slope
by: Agafonov, Dmitry Valentinovich, et al.
Published: (2024)

Depth profiling the elemental composition with negative muons: Monte Carlo based tools for improved data analysis
by: Cataldo, M., et al.
Published: (2025)

Numerical Study of CO2 Conversion to SAF in a Fixed Bed Catalytic Reactor
by: Ruiqin, Shan, et al.
Published: (2024)

Data-Augmented Machine Learning for Predicting Biomass-Derived Hard Carbon Anode Performance in Sodium-Ion Batteries
by: Chen, Gang, et al.
Published: (2025)

Solid-liquid equilibria and excess enthalpies in binary mixtures of acetophenone with some aliphatic amides
by: Cobos, Ana, et al.
Published: (2024)