Calculation and interpretation of classical turning surfaces in solids


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{
  "id": "673", 
  "metadata": {
    "title": "Calculation and interpretation of classical turning surfaces in solids", 
    "doi": "10.24435/materialscloud:2h-zq", 
    "license": "Creative Commons Attribution 4.0 International", 
    "keywords": [
      "density functional theory", 
      "turning surface", 
      "DFT", 
      "Kohn-Sham potential"
    ], 
    "contributors": [
      {
        "affiliations": [
          "Department of Physics, Temple University, Philadelphia, PA 19122, USA"
        ], 
        "familyname": "Kaplan", 
        "email": "kaplan@temple.edu", 
        "givennames": "Aaron"
      }, 
      {
        "affiliations": [
          "Centre for Materials Physics, Durham University, Durham, DH1 3LE, United Kingdom"
        ], 
        "familyname": "Clark", 
        "email": "s.j.clark@durham.ac.uk", 
        "givennames": "Stewart"
      }, 
      {
        "affiliations": [
          "Department of Chemistry, University of California, Irvine, CA 92697, USA", 
          "Department of Physics, University of California, Irvine, CA 92697, USA"
        ], 
        "familyname": "Burke", 
        "email": "kieron@uci.edu", 
        "givennames": "Kieron"
      }, 
      {
        "affiliations": [
          "Department of Physics, Temple University, Philadelphia, PA 19122, USA", 
          "Department of Chemistry, Temple University, Philadelphia, PA 19122, USA"
        ], 
        "familyname": "Perdew", 
        "email": "perdew@temple.edu", 
        "givennames": "John"
      }
    ], 
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        "description": "LSDA equilibrium solid data, in VASP", 
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      {
        "description": "Sample HDF5 file reader that prints all group identifiers (keys) and a list of subgroup data and their attributes. Also includes an example of how the CFR volume would be calculated using this data.", 
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    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1038/s41524-020-00479-0", 
        "citation": "A. D. Kaplan, S. J. Clark, K. Burke, J. P. Perdew, npj Computational Materials 7, 25 (2021).", 
        "comment": "Paper where the data is discussed.", 
        "url": "https://doi.org/10.1038/s41524-020-00479-0"
      }, 
      {
        "type": "Software", 
        "citation": "A. D. Kaplan, S. J. Clark, K. Burke, J. P. Perdew, Gitlab: VASP Utilities (2020).", 
        "comment": "Code that analyzes and archives the data", 
        "url": "https://gitlab.com/dhamil/vasp-utilities"
      }, 
      {
        "type": "Preprint", 
        "citation": "A. D. Kaplan, S. J. Clark, K. Burke, J. P. Perdew, Classical turning surfaces in solids: When do they occur, and what do they mean?, arXiv:2007.01925v2 (2020).", 
        "comment": "Preprint where the data is discussed", 
        "url": "https://arxiv.org/abs/2007.01925"
      }
    ], 
    "conceptrecid": "672", 
    "version": 1, 
    "edited_by": 258, 
    "id": "673", 
    "owner": 258, 
    "mcid": "2020.169", 
    "is_last": true, 
    "status": "published", 
    "description": "Classical turning surfaces of Kohn-Sham potentials separate classically-allowed regions (CARs) from classically-forbidden regions (CFRs). They are useful for understanding many chemical properties of molecules, but need not exist in solids, where the density never decays to zero. At equilibrium geometries, we find that CFRs are absent in perfect metals, rare in covalent semiconductors at equilibrium, but common in ionic and molecular crystals. In all materials, CFRs appear or grow as the internuclear distances are uniformly expanded. They can also appear at a monovacancy in a metal. Calculations with several approximate density functionals and codes confirm these behaviors. A classical picture of conduction suggests that CARs should be connected in metals, and disconnected in wide-gap insulators, and is confirmed in the limits of extreme compression and expansion. Surprisingly, many semiconductors have no CFR at equilibrium, a key finding for density functional construction. Nonetheless, a strong correlation with insulating behavior can still be inferred. Moreover, equilibrium bond lengths for all cases can be estimated from the bond type and the sum of the classical turning radii of the free atoms or ions.\n\nThis record contains machine readable data for this work", 
    "license_addendum": null, 
    "_oai": {
      "id": "oai:materialscloud.org:673"
    }, 
    "publication_date": "Dec 22, 2020, 15:17:16"
  }, 
  "revision": 4, 
  "updated": "2021-02-11T02:51:47.095734+00:00", 
  "created": "2020-12-03T16:30:21.634127+00:00"
}