Abstract In our recent works, we have developed a mixed-space approach within the framework of direct method for the first-principle calculation of phonon properties. It makes full use of the accura

Mendeley Data30

B2CNxTherm461.inFirst-principles prediction of new stable 2D orthorhombic (o)-B2CN and o-B2C2 materials for hydrogen storage applications via lithium decoration.

二维材料储氢

第一性原理计算

We provide the dataset supporting our study on hydrogen storage in 2D B₂C₂ and B₂CN structures. This includes input and output files for structural optimizations, data on dynamical stability, mechanic

NIAID Data Ecosystem10

Workflow Trace Archive askalon-new_ee56 trace

计算材料科学

第一性原理计算

Wien2k uses a full-potential Linearized Augmented Plane Wave (LAPW) approach for the computation of crystalline solids.

Zenodo2019-06-24 更新30

Experimental data for "Localization of lattice dynamics in low-angle twisted bilayer graphene"

晶格动力学

扭转石墨烯物理性质

This repository contains the experimental data related to the article "Localization of lattice dynamics in low-angle twisted bilayer graphene" and is provided to the reader under the “data availabilit

Zenodo2021-01-27 更新10

DDB files

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