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Interfacial charge transfer and electronic structure of diamond/c-BN heterointerface

Description/Abstract:

In this work, the interfacial structures and electronic properties of diamond and cubic boron nitride heterostructures are investigated u...

Keyword:

Diamond and First-principles calculation

Resource Type:

Article

Author:

Suna Jia, Shiyang Fu, Yaning Liu, Nan Gao, Hongdong Li, and Meiyong Liao

Journal:

COMPUTATIONAL MATERIALS SCIENCE

Date Uploaded:

06/12/2023
TOAST: Template Oriented Atomic Simulation Toolkit

Description/Abstract:

Template Oriented Atomic Simulation Toolkit (TOAST) is a python-based automated framework for high-throughput electronic structure calcul...

Keyword:

CompES-X, First-principles calculation, atomic simulation, and toolkit

Resource Type:

Dataset

Data origin:

simulations

Author:

ARAI, Masao and XU, Yibin

Date Uploaded:

11/11/2020

Date Modified:

20/11/2020
Examples of SQS (special quasirandom structure) models for arbitrary binary bcc (body centered cubic) and hcp (hexagonal close packed) structures

Description/Abstract:

These atomic coordinates are examples of SQS (special quasirandom structure) models for arbitrary binary bcc (body centered cubic) and hc...

Keyword:

Debye model, First-principles calculation, Sommerfeld model, quasi-harmonic vibrational contribution, and titanium alloys

Resource Type:

Dataset

Data origin:

simulations

Author:

SAHARA, Ryoji

Date Uploaded:

09/10/2020

Date Modified:

20/10/2020