:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Guo, Xinjing, Huang, Menglin, Chen, Shiyou
Format:	Preprint
Published:	2026
Subjects:	Materials Science
Online Access:	https://arxiv.org/abs/2603.12042
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Si/SiO$_\text{2}$ MOSFET Reliability Physics: From Four-State Model to All-State Model
by: Guo, Xinjing, et al.
Published: (2024)

"One defect, one potential" strategy for accurate machine learning prediction of defect phonons
by: Zhou, Junjie, et al.
Published: (2025)

Electroluminescence of NV Color Centers in Diamond p-i-n Diodes mediated by Charge-state Dynamics
by: Bai, Ruirong, et al.
Published: (2025)

Substitutional platinum as an efficient nonradiative recombination center in silicon
by: Dai, Zhenxing, et al.
Published: (2026)

Trillion-atom molecular dynamics simulations with ab initio accuracy
by: Suo, Pengfei, et al.
Published: (2026)

Temperature dependence of electronic conductivity from ab initio thermal simulation
by: Hussein, Ridwan, et al.
Published: (2026)

Automated atomistic simulations of dissociated dislocations with ab initio accuracy
by: Mismetti, Laura, et al.
Published: (2023)

Defect Phonon Renormalization during Nonradiative Multiphonon Transitions in Semiconductors
by: Zhou, Junjie, et al.
Published: (2025)

Control of ferroelectric domain wall dynamics by point defects: Insights from ab initio based simulations
by: Teng, Sheng-Han, et al.
Published: (2025)

Carrier Emission and Capture Competition mediated A(n)BC Recombination Model in Semiconductors with Multi-Level Defects
by: Wang, Shanshan, et al.
Published: (2025)

Exploring binary intermetallics for advanced interconnect applications using ab initio simulations
by: Sankaran, Kiroubanand, et al.
Published: (2025)

Machine-learning-enabled methodology for the ab-initio simulations of sub-$μ$m-wide nanoribbons
by: Peng, Guan-Hao, et al.
Published: (2025)

Evaluating dispersion models for ab initio simulation of G-I and G-II molten fluoride salts
by: Banerjee, Shubhojit, et al.
Published: (2026)

Coexistent topological and chiral phonons in chiral RhGe: An ab initio study
by: Reddy, P. V. Sreenivasa, et al.
Published: (2024)

Crystallographic control of hydrogen ingress in bcc-Iron: Insights from ab initio simulations
by: Meier, Lukas, et al.
Published: (2025)

Nano-size nature of the $α$-FAPbI$_3$ by means of large-scale ab initio simulations
by: Carnevali, Virginia, et al.
Published: (2024)

Bulk photovoltaic effect in ferroelectric and antiferroelectric phases of antimony sulphoiodide investigated by means of ab-initio simulations
by: Cuono, Giuseppe, et al.
Published: (2024)

Symmetry Adapted Analysis of Screw Dislocation: Electronic Structure and Carrier Recombination Mechanisms in GaN
by: Xie, Yuncheng, et al.
Published: (2026)

Spin-split collinear antiferromagnets: a large-scale ab-initio study
by: Guo, Yaqian, et al.
Published: (2022)

Machine learning Hamiltonian enables scalable and accurate defect calculations: The case of oxygen vacancies in amorphous SiO$_2$
by: Dai, Zhenxing, et al.
Published: (2026)

Hydrogen diffusion in ceria: solid state NMR, combined scattering and spectroscopic studies, and ab initio calculations
by: Zhu, Zhichao, et al.
Published: (2025)

Effect of interface on magnetic exchange coupling in Co/Ru/Co trilayer: from ab-initio simulations to micromagnetics
by: Arapan, Sergiu, et al.
Published: (2025)

Crystal orbital overlap population based on all-electron ab initio simulation with numeric atom-centered orbitals and its application to chemical-bonding analysis in Li-intercalated layered materials
by: Takahara, Izumi, et al.
Published: (2024)

Accurate ab initio modeling of solid solution strengthening in high entropy alloys
by: Moitzi, Franco, et al.
Published: (2022)

Sulfur in diamond and its effect on the creation of nitrogen-vacancy defect from \textit{ab initio} simulations
by: Cherati, Nima Ghafari, et al.
Published: (2024)

Environment-dependent tight-binding models from ab initio pseudo-atomic orbital Hamiltonians
by: Nardelli, Marco Buongiorno
Published: (2026)

Understanding the wetting of transition metal dichalcogenides from an ab initio perspective
by: Li, Siheng, et al.
Published: (2024)

Real-space methods for ab initio modelling of surfaces and interfaces under external potential bias
by: Ramakrishnan, Kartick, et al.
Published: (2025)

Revisiting ab-initio excited state forces from many-body Green's function formalism: approximations and benchmark
by: Del Grande, Rafael R., et al.
Published: (2025)

Impact of local structure on melt dynamics in Cu-Ti alloys: Insights from ab-initio molecular dynamics simulations
by: Kreuzer, Lucas P., et al.
Published: (2024)

Robust and effective ab initio molecular dynamics simulations on the GPU cloud infrastructure using the Schrödinger Materials Science Suite
by: Fonari, Alexandr, et al.
Published: (2024)

\textit{Ab initio} studies of influence of periodic-direction electric fields on spin lifetime and spin diffusion length and the validation of an \textit{ab initio} matrix-drift-diffusion model
by: Xu, Junqing, et al.
Published: (2025)

Effective Atom Theory: Gradient-Driven ab initio Materials Design
by: Tahmassebpur, Justin, et al.
Published: (2025)

Efficient GW calculations for metals from an accurate ab initio polarizability
by: Sesti, Giacomo, et al.
Published: (2025)

DeePAW: A universal machine learning model for orbital-free ab initio calculations
by: Su, Tianhao, et al.
Published: (2026)

Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with $ab$ $initio$ accuracy
by: Gu, Qiangqiang, et al.
Published: (2023)

aim2dat: A Python infrastructure for automated ab initio material modeling and data analysis
by: Saßnick, Holger-Dietrich, et al.
Published: (2026)

High-pressure II-III phase transition in solid hydrogen: Insights from state-of-the-art ab initio calculations
by: Hellgren, Maria, et al.
Published: (2022)

Compositional phase stability in medium-entropy and high-entropy Cantor-Wu alloys from an ab initio all-electron, Landau-type theory and atomistic modelling
by: Woodgate, Christopher D., et al.
Published: (2022)

The ab initio amorphous materials database: Empowering machine learning to decode diffusivity
by: Zheng, Hui, et al.
Published: (2024)