ADFT VEX: An Automated Density Functional Theory-based Parameter Visualization and Extraction Tool

Abstract

First-principle simulation of nanomaterials and nanostructures involves generation of large-scale materials properties and device-specific parameters in nontrivial, hard-to-interpret data format. In order to analyze these parameters and utilize them in predictive device modeling, an automated tool that can read raw simulation data, analyze them, and extract device-specific parameters, such as work-function, mobility, band alignment, and electronic properties, is required. This report presents a modular tool for streamlining the visualization of density functional theory calculations: Automated Density Functional Theorybased Parameter Visualization and Extraction (ADFT-VEX). ADFT-VEX can visualize different aspects of band structure and the density of states, and it exports publication-quality plots. Effective mass calculation of homogeneous and heterogeneous materials from their band structure is also supported.

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Document Details

Document Type
Technical Report
Publication Date
Dec 17, 2020
Accession Number
AD1118644

Entities

People

  • Mahesh R. Neupane
  • Protik Das

Organizations

  • United States Army Research Laboratory
  • University of California

Tags

Communities of Interest

  • Air Platforms
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Atomic Structure
  • Band Structures
  • Brillouin Zones
  • Chemistry
  • Computational Chemistry Methods
  • Conduction Bands
  • Data Processing
  • Density Functional Theory
  • Directories
  • Energy Bands
  • Extraction
  • Field Effect Transistors
  • Materials
  • Military Research
  • Monomolecular Films
  • Operating Systems
  • Physics
  • Quantum Chemistry
  • Semiconductors
  • Simulations
  • Solid State Physics
  • Subatomic Particles
  • Visualizations

Readers

  • Computer Science.
  • Distributed Systems and Data Platform Development
  • Quantum Chemistry

Technology Areas

  • Microelectronics