Infrared spectra in amorphous alumina
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{
"revision": 4,
"id": "1901",
"created": "2023-09-13T09:22:15.724162+00:00",
"metadata": {
"doi": "10.24435/materialscloud:mc-wf",
"status": "published",
"title": "Infrared spectra in amorphous alumina",
"mcid": "2023.140",
"license_addendum": null,
"_files": [
{
"description": "The atomic structure of the bulk amorphous alumina model labelled as \"model I\" in Phys. Rev. Mater. 7, 045604 (2023). The model was originally generated in Colleoni et al. Appl. Phys. Lett. 107, 211601 (2015) via Born-Oppenheimer molecular dynamics simulations following a quench-from-the-melt approach. Atomic positions were further refined through a first-principle relaxation (DFT-PBE) in Phys. Rev. Mater. 7, 045604 (2023). This model contains 160 atoms.",
"key": "Model_I_Al2O3.xyz",
"size": 7884,
"checksum": "md5:bd2d23f0205c8007d6a4d81c0944b51a"
},
{
"description": "The atomic structure of the bulk amorphous alumina model labelled as \"model II\" in Phys. Rev. Mater. 7, 045604 (2023). The model was originally generated (model G) in Momida et al. Phys. Rev. B 73, 054108 (2006) by means of classical molecular dynamics through a quench-from-the-melt procedure. Atomic positions were further refined through a first-principle relaxation (DFT-PBE) in Phys. Rev. Mater. 7, 045604 (2023). \r\nThis model contains 120 atoms.",
"key": "Model_II_Al2O3.xyz",
"size": 5923,
"checksum": "md5:82557ed1798b5c14488d07fb6af2ed03"
},
{
"description": "The atomic structure of the bulk amorphous alumina model labelled as \"model III\" in Phys. Rev. Mater. 7, 045604 (2023). The model was originally generated (model H) in Momida et al Phys. Rev. B 73, 054108 (2006) by means of classical molecular dynamics through a quench-from-the-melt procedure. Atomic positions were further refined through a first-principle relaxation (DFT-PBE) in Phys. Rev. Mater. 7, 045604 (2023). \r\nThis model contains 120 atoms.",
"key": "Model_III_Al2O3.xyz",
"size": 8112,
"checksum": "md5:8a6e9dd2cb8932cf68be24651a405cc5"
},
{
"description": "full description of the atomic structures of the am-Al\u2082O\u2083 models including lattice parameters",
"key": "readme.txt",
"size": 1814,
"checksum": "md5:03c37c90c8111f3b50ac8480b57c3d58"
}
],
"owner": 1134,
"_oai": {
"id": "oai:materialscloud.org:1901"
},
"keywords": [
"DFT",
"amorphous Al2O3",
"infrared",
"VDOS"
],
"conceptrecid": "1900",
"is_last": true,
"references": [
{
"type": "Journal reference",
"doi": "10.1103/PhysRevMaterials.7.045604",
"citation": "L. Giacomazzi, N. S. Shcheblanov, M. E. Povarnitsyn, Y. Li, A. Mavri\u010d, B. Zupan\u010di\u010d, J. Grdadolnik, and A. Pasquarello, Phys. Rev. Mater. 7, 045604 (2023)"
}
],
"publication_date": "Sep 14, 2023, 14:09:51",
"license": "Creative Commons Attribution 4.0 International",
"id": "1901",
"description": "We present a combined study based on experimental measurements of infrared (IR) dielectric function and first-principles calculations of IR spectra and vibrational density of states (VDOS) of amorphous alumina (am-Al\u2082O\u2083). In particular, we show that the main features of the imaginary part of the dielectric function \u03b5\u2082(\u03c9) at ~380 and 630 cm-\u00b9 are related to the motions of threefold coordinated oxygen atoms, which are the vast majority of oxygen atoms in am-Al\u2082O\u2083. Our analysis (involving three model structures) provides an alternative point of view with respect to an earlier suggested assignment of the vibrational modes, which relates them to the stretching and bending vibrational modes of AlO\u2099 (n = 4, 5, and 6) polyhedra. Our assignment is based on the additive decomposition of the VDOS and \u03b5\u2082(\u03c9) spectra, which shows that: (i) the band at ~380 cm-\u00b9 features oxygen motions occurring in a direction normal to the plane defined by the three nearest-neighbor aluminum atoms, i.e. out-of-plane motions of oxygen atoms; (ii) Al-O stretching vibrations (i.e. in-plane motions of oxygen atoms) appear at frequencies above ~500 cm-\u00b9, which characterize the vibrational modes underlying the band at ~630 cm-\u00b9.",
"version": 1,
"contributors": [
{
"email": "giacomazzi@iom.cnr.it",
"affiliations": [
"Institute of Materials (IOM), National Research Council of Italy (CNR), c/o SISSA Via Bonomea 265, IT-34136 Trieste, Italy",
"Materials Research Laboratory, University of Nova Gorica, Vipavska 11c, SI-5270 Ajdov\u0161\u010dina, Slovenia"
],
"familyname": "Giacomazzi",
"givennames": "Luigi"
},
{
"email": "n.s.shcheblanov@gmail.com",
"affiliations": [
"Navier, UMR 8205, Ecole des Ponts ParisTech, Univ. Gustave Eiffel, CNRS, Marne-la-Vall\u00e9e, France",
"MSME, UMR 8208, Univ. Gustave Eiffel, CNRS, Univ. Paris-Est Cr\u00e9teil, Marne-la-Vall\u00e9e, France"
],
"familyname": "Shcheblanov",
"givennames": "Nikita S."
},
{
"affiliations": [
"Joint Institute for High Temperatures, RAS, 13 Building 2 Izhorskaya Street, Moscow 125412, Russia"
],
"familyname": "Povarnitsyn",
"givennames": "Mikhail E."
},
{
"affiliations": [
"Institute of Fundamental and Frontier Sciences, University of\nElectronic Science and Technology of China, Chengdu, 610054 China"
],
"familyname": "Li",
"givennames": "Yanbo"
},
{
"affiliations": [
"Materials Research Laboratory, University of Nova Gorica, Vipavska 11c, SI-5270 Ajdov\u0161\u010dina, Slovenia"
],
"familyname": "Mavri\u010d",
"givennames": "Andra\u017e"
},
{
"affiliations": [
"Laboratory for Molecular Structural Dynamics, Theory Department, National Institute of Chemistry, 1000 Ljubljana, Slovenia"
],
"familyname": "Zupan\u010di\u010d",
"givennames": "Barbara"
},
{
"affiliations": [
"Laboratory for Molecular Structural Dynamics, Theory Department, National Institute of Chemistry, 1000 Ljubljana, Slovenia"
],
"familyname": "Grdadolnik",
"givennames": "Jo\u017ee"
},
{
"email": "alfredo.pasquarello@epfl.ch",
"affiliations": [
"Chaire de Simulation \u00e0 l\u2019Echelle Atomique (CSEA), Ecole F\u00e9d\u00e9rale Polytechnique de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"familyname": "Pasquarello",
"givennames": "Alfredo"
}
],
"edited_by": 578
},
"updated": "2023-09-14T12:09:51.282204+00:00"
}