dorsal/arxiv
View SchemaSolving the Quantum Chemistry Equations and High-Temperature-Superconductivity Problem
| Authors | Evgeny Z. Liverts |
|---|---|
| Categories | |
| ArXiv ID | physics/0106047 |
| URL | https://arxiv.org/abs/physics/0106047 |
Abstract
The conventional technique for solving the equations of quantum chemistry (of solid state) is extended unconventionally to the structures possessing certain symmetries. This proposal concerns changing the way for selection of occupied orbitals, allowing, in turn, to release the unoccupied electronic states located lower than the ground state Fermi level of a specific system. Such states can be treated as 'spectral holes'. Application of this technique, in particular, when calculating the electronic structure of the HTSC-compound $YBa_2Cu_3O_{7-x}$ (0<x<1) results in the following. The spectral holes of high spatial localization are found. These 'spatial spectral holes' are located, mainly at the $P_y$-orbitals of the apex oxygens. These orbitals overlap and form linear chains which are parallel to the known Cu(1)-O chains, disappearing when x is closed to 1. One can suppose that the linear chains of the overlapping hole states form a 'superconducting channel'. Some other parameters closely related to the critical characteristics of HTSC-materials are also calculated. The calculations show that 'the superconducting channel' is broken when the oxygen chain atoms O(1) are removed (x>0). One could easily connect the obtained results to the high-temperature superconductivity of Little's linear chains, as well as Ginzburg's two-dimensional layers and even to BCS-model.
{
"annotation_id": "7d1f4ceb-cccd-4c70-9825-9a7be5b091b7",
"date_created": "2026-03-02T18:00:35.310000Z",
"date_modified": "2026-03-02T18:00:35.310000Z",
"file_hash": "535660f279f8e504e16de11a1a34a3f987191fbfc5467df2ca14e174e8d96b58",
"private": false,
"record": {
"abstract": "The conventional technique for solving the equations of quantum chemistry (of\nsolid state) is extended unconventionally to the structures possessing certain\nsymmetries. This proposal concerns changing the way for selection of occupied\norbitals, allowing, in turn, to release the unoccupied electronic states\nlocated lower than the ground state Fermi level of a specific system. Such\nstates can be treated as \u0027spectral holes\u0027. Application of this technique, in\nparticular, when calculating the electronic structure of the HTSC-compound\n$YBa_2Cu_3O_{7-x}$ (0\u003cx\u003c1) results in the following. The spectral holes of high\nspatial localization are found. These \u0027spatial spectral holes\u0027 are located,\nmainly at the $P_y$-orbitals of the apex oxygens. These orbitals overlap and\nform linear chains which are parallel to the known Cu(1)-O chains, disappearing\nwhen x is closed to 1. One can suppose that the linear chains of the\noverlapping hole states form a \u0027superconducting channel\u0027. Some other parameters\nclosely related to the critical characteristics of HTSC-materials are also\ncalculated. The calculations show that \u0027the superconducting channel\u0027 is broken\nwhen the oxygen chain atoms O(1) are removed (x\u003e0). One could easily connect\nthe obtained results to the high-temperature superconductivity of Little\u0027s\nlinear chains, as well as Ginzburg\u0027s two-dimensional layers and even to\nBCS-model.",
"arxiv_id": "physics/0106047",
"authors": [
"Evgeny Z. Liverts"
],
"categories": [
"physics.chem-ph",
"physics.comp-ph"
],
"title": "Solving the Quantum Chemistry Equations and High-Temperature-Superconductivity Problem",
"url": "https://arxiv.org/abs/physics/0106047"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "e6d06812-8e57-4f2a-b9f5-1c6b4bb43149",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}