Abstract
The geometrical structures, phase stabilities, electron energy band structures, electron density of states, and atom recombination together with the electron conduction behaviors of the sandwiched Ca2Co2O5 with external stress of 1 GPa are intensively studied by the density functional theory method. The studying results show that the symmetry remains undisturbed; the strain to the stress response is anisotropic. The strain of microarchitecture induced by external stress is also anisotropic. There is stronger covalent binding between Co and O. The binding between Co and O within CdI2 like CoO2 is very much even covalent, and it is weakened under external stress. But the covalent Co-O binding within the rock salt like CaCoO layer is enhanced. The Ca-O binding strength is insensitive to external stress. An energy gap of 0.1 eV below Fermi level for the spin-up electron band disappears, and the two energy gaps are narrowed for the spin-down electron bands. The p orbital electrons form primarily the bands below Fermi level and the d orbital electrons form primarily the bands above Fermi level. The transitions from p orbital electrons to d orbital electrons produce the conduction. The CdI2 like CoO2 layer has been enhanced in terms of participating in the conduction properties with external stress of 1 GPa, and the capability of Co is enhanced while the capability of O is decreased.
Highlights
E geometrical structures, phase stabilities, electron energy band structures, electron density of states, and atom recombination together with the electron conduction behaviors of the sandwiched Ca2Co2O5 with external stress of 1 GPa are intensively studied by the density functional theory method. e studying results show that the symmetry remains undisturbed; the strain to the stress response is anisotropic. e strain of microarchitecture induced by external stress is anisotropic. ere is stronger covalent binding between Co and O. e binding between Co and O within CdI2 like CoO2 is very much even covalent, and it is weakened under external stress
An energy gap of 0.1 eV below Fermi level for the spin-up electron band disappears, and the two energy gaps are narrowed for the spin-down electron bands. e p orbital electrons form primarily the bands below Fermi level and the d orbital electrons form primarily the bands above Fermi level. e transitions from p orbital electrons to d orbital electrons produce the conduction. e CdI2 like CoO2 layer has been enhanced in terms of participating in the conduction properties with external stress of 1 GPa, and the capability of Co is enhanced while the capability of O is decreased
We have reported the stress-dependent transport properties of this sandwiched CaCoO crystalline oxide material. e grain alignment and the transport property thereafter can be regulated by external stress ranging from 30 MPa to 500 MPa [9, 12]. e fundamental background physical properties are determined by the geometry structure as well as the electronic states thereafter
Summary
Academic Editor: Sefer Bora Lisesivdin e geometrical structures, phase stabilities, electron energy band structures, electron density of states, and atom recombination together with the electron conduction behaviors of the sandwiched Ca2Co2O5 with external stress of 1 GPa are intensively studied by the density functional theory method. e studying results show that the symmetry remains undisturbed; the strain to the stress response is anisotropic. e strain of microarchitecture induced by external stress is anisotropic. ere is stronger covalent binding between Co and O. e binding between Co and O within CdI2 like CoO2 is very much even covalent, and it is weakened under external stress. Advances in Condensed Matter Physics e polycrystalline materials of sandwiched CaCoO oxide have been more widely studied in contrast to their single-crystal materials for the sake of preparation cost, fabrication easiness, product scale, etc They have been intensively studied experimentally in terms of the transport properties for the intrinsic as well as the regulated materials in recent years [7–11]. The geometrical structures, microarchitectures, stabilities, electron energy band structures, the electron density of states, and species recombination together with the electron conduction properties of the sandwiched Ca2Co2O5 crystalline oxide material with external stress of 1 GPa are intensively studied via the density functional theory (DFT) calculational and analyzing method for the first time to our knowledge
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