:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Zhu, Sheng-cai, Yan, Xiao-zhi, Liu, Jin, Oganov, Artem R., Zhu, Qiang
Format:	Preprint
Published:	2020
Subjects:	Materials Science
Online Access:	https://arxiv.org/abs/2003.06110
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

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)

Optimizing Supercell Structures for Heisenberg Exchange Interaction Calculations
by: Alaei, Mojtaba, et al.
Published: (2024)

SSCHA-based evolutionary crystal structure prediction at finite temperatures with account for quantum nuclear motion
by: Poletaev, Daniil, et al.
Published: (2025)

mDCThermalC: A program for calculating thermal conductivity quickly and accurately
by: Fan, Tao, et al.
Published: (2019)

Acceleration of crystal structure relaxation with Deep Reinforcement Learning
by: Trukhan, Elena, et al.
Published: (2025)

Predicting the Curie Temperature of Magnetic Materials with Machine Learning: Descriptor Engineering, Graph Neural Networks, and the Role of Curated Data
by: Orang, Akram Abedi, et al.
Published: (2025)

Graph Neural Network Prediction of Nonlinear Optical Properties
by: Alkabakibi, Yomn, et al.
Published: (2025)

Evaluating SCAN and r$^2$SCAN meta-GGA functionals for predicting transition temperatures in antiferromagnetic materials
by: Rezaei, Nafise, et al.
Published: (2025)

Experimental Exchange Interaction Dataset for Magnetic Materials: Spin Waves to MC Simulations
by: Alaei, Mojtaba, et al.
Published: (2025)

Complex Magnetic Behavior in RuO$_2$ Thin Films Driven by Strain and Substrate Effects
by: Alaei, Mojtaba, et al.
Published: (2026)

Benchmarking First-Principles Approaches for Extracting Magnetic Exchange Interactions
by: Rezaei, Nafise, et al.
Published: (2025)

Novel Strontium Carbides Under Compression
by: Rybin, Nikita, et al.
Published: (2025)

Origin of $A$-type antiferromagnetism and chiral split magnons in altermagnetic $α$-MnTe
by: Alaei, Mojtaba, et al.
Published: (2024)

Metastability and Ostwald Step Rule in the Crystallisation of Diamond and Graphite from Molten Carbon
by: Donadio, Davide, et al.
Published: (2025)

Effect of Crystallographic Orientation on the Potential Barrier and Conductivity of Bessel Written Graphitic Electrodes in Diamond
by: Kuriakose, Akhil, et al.
Published: (2024)

Towards superior van der Waals density functionals for molecular crystals
by: Fedorov, Dmitry V., et al.
Published: (2025)

Shotgun crystal structure prediction using machine-learned formation energies
by: Liu, Chang, et al.
Published: (2023)

High-pressure phase stability and superconductivity in La-Zr-H hydrides
by: shahid, Ijaz, et al.
Published: (2026)

Substrate-aware computational design of two-dimensional materials
by: Mazitov, Arslan, et al.
Published: (2024)

Atomistic Modeling of Martensitic Phase Transition in Hexamethylbenzene
by: Fahim, Zarif, et al.
Published: (2025)

Ethane and methane at high pressures: structure and stability
by: Stavrou, Elissaios, et al.
Published: (2021)

Revisiting the Mechanisms of Thermal Transport in Vacancy-Defective Silicon
by: Zhu, Xueyan, et al.
Published: (2025)

Commensurate-Incommensurate Transition in Submonolayer $^3$He on Graphite
by: Kumashita, A., et al.
Published: (2026)

Orbital Order Triggered Out-of-Plane Ferroelectricity in Magnetic Transition Metal di-halide Monolayers
by: Luo, Xiao-Feng, et al.
Published: (2025)

Ultrafast Laser Induces Macroscopic Symmetry-Breaking of Diamond Color Centers
by: Gao, Yang, et al.
Published: (2025)

Raisins in a Hydrogen Pie: Ultrastable Cesium and Rubidium Polyhydrides
by: Zhou, Di, et al.
Published: (2024)

Tell Me a Story.
by: Rockman, Connie
Published: (2001)

Experimental Demonstration and Transformation Mechanism of Quenchable Two-dimensional Diamond
by: Li, Jiayin, et al.
Published: (2025)

Study of Entropy-Driven Polymorphic Stability for Aspirin Using Accurate Neural Network Interatomic Potential
by: Hattori, Shinnosuke, et al.
Published: (2024)

Direct Deoxygenation of Phenol over Fe-based Bimetallic Surfaces using On-the-fly Surrogate Models
by: Onyango, Isaac, et al.
Published: (2025)

First-principles Investigation of Electrides Derived from Sodalites
by: Kang, Byungkyun, et al.
Published: (2023)

Extreme Metastability of Diamond and its Transformation to BC8 Post-Diamond Phase of Carbon
by: Nguyen-Cong, Kien, et al.
Published: (2024)

Mitigating the Transition of SiV$^-$ in Diamond to an Optically Dark State
by: Rieger, Manuel, et al.
Published: (2025)

Multimode Jahn-Teller Effect in Negatively Charged Nitrogen-Vacancy Center in Diamond
by: Zhang, Jianhua, et al.
Published: (2025)

Intervalence Plasmons in Boron-Doped Diamond
by: Bhattacharya, Souvik, et al.
Published: (2024)

Revisiting Phase Transitions of Yttrium: Insights from Density Functional Theory
by: Patel, Paras, et al.
Published: (2025)

Semiconducting Electrides Derived From Sodalite: A First-principles Study
by: Liu, Chang, et al.
Published: (2024)

Diamond Micro-Chip for Quantum Microscopy
by: Asif, Shahidul, et al.
Published: (2024)

Enhancing interfacial thermal conductance in Si/Diamond heterostructures by phonon bridge
by: Yin, Ershuai, et al.
Published: (2025)

Automated High-throughput Organic Crystal Structure Prediction via Population-based Sampling
by: Zhu, Qiang, et al.
Published: (2024)