Convergence of surface energy calculations for various methods: (001), (012), (100) hematite and the applicability of the standard approach.

Convergence of surface energy calculations for various methods: (001), (012), (100) hematite and the applicability of the standard approach.

Stirner, Thomas;Scholz, David;Sun, Jizhong;
journal of physics condensed matter : an institute of physics journal 2020
169
stirner2020convergencejournal

Abstract

Three different methods for the calculation of the surface energy, namely the standard approach, the Boettger relation and the linear-fit method, are applied to the (001), (012) and (100) hematite surfaces. The standard approach was previously shown to suffer from a divergence problem, and the Boettger relation was shown to exhibit quantum size effects. While the linear-fit method, in general, leads to a good convergence behavior of the surface energy, the questions arise whether the relative order of the calculated surface energies depends on the chosen calculation method, and whether there is any merit at all in employing the standard approach. The present work investigates these questions with hematite as a benchmark material system. The simulations show that, for the surface facets and slab thicknesses studied here, the relative order of the surface energies is unaffected by the chosen calculation method. A regime is found where the three methods are in reasonably good agreement with respect to the obtained surface energies. Finally, a procedure is put forward to extract meaningful surface energy values from the standard approach.

Citation

ID: 91924
Ref Key: stirner2020convergencejournal
Use this key to autocite in SciMatic or Thesis Manager

References

Blockchain Verification

Account:
NFT Contract Address:
0x95644003c57E6F55A65596E3D9Eac6813e3566dA
Article ID:
91924
Unique Identifier:
10.1088/1361-648X/ab6f88
Network:
Scimatic Chain (ID: 481)
Loading...
Blockchain Readiness Checklist
Authors
Abstract
Journal Name
Year
Title
5/5
Creates 1,000,000 NFT tokens for this article
Token Features:
  • ERC-1155 Standard NFT
  • 1 Million Supply per Article
  • Transferable via MetaMask
  • Permanent Blockchain Record
Blockchain QR Code
Scan with Saymatik Web3.0 Wallet

Saymatik Web3.0 Wallet