The effect of oxygen vacancy on holes-induced d0 magnetism in CaTiO3 and CaZrO3

2015 ◽  
Vol 29 (24) ◽  
pp. 1550137
Author(s):  
Xiao-Xi Zheng ◽  
Dan Wang ◽  
Li-Ming Tang ◽  
Ke-Qiu Chen
Keyword(s):  
Oxygen Vacancy ◽  
Band Structure ◽  
Magnetic Moment ◽  
First Principles ◽  
First Principles Calculations ◽  
La Doping ◽  
Titanium Zirconium ◽  
Effect Of Oxygen ◽  
D0 Magnetism ◽  
Gap States

Using the first-principles calculations, the holes-induced [Formula: see text] magnetism associated with oxygen vacancy [Formula: see text] in [Formula: see text] and [Formula: see text] has been investigated. To obtain holes, the divalent calcium and tetravalent IVB-group ions are replaced respectively by the monovalent alkali, IB-group and trivalent III-group ions. It is found that the [Formula: see text] can enhance the magnetic moment of few acceptors-doped [Formula: see text], whereas it enhances the magnetic moment in most acceptor-doped [Formula: see text] except for La doping. Mainly, it is because the [Formula: see text] gives rise to no gap-states in [Formula: see text] but generates gap-states in [Formula: see text]. Based on the similar effect of [Formula: see text] on the band structure in [Formula: see text] or in [Formula: see text] (X = Ca, Sr, Ba), we suggest that there exists a similar effect of [Formula: see text] on [Formula: see text] magnetism in acceptor-doped alkaline titanium (zirconium) perovskites.

scholarly journals Effect of oxygen vacancy segregation in Au or Pt/oxide hetero-interfaces on electronic structures

RSC Advances ◽  
2017 ◽  
Vol 7 (57) ◽  
pp. 36034-36037 ◽  
Author(s):  
K. Shitara ◽  
A. Kuwabara ◽  
C. A. J. Fisher ◽  
T. Ogawa ◽  
T. Asano ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Electronic Structures ◽  
Noble Metals ◽  
Yttria Stabilized Zirconia ◽  
First Principles Calculations ◽  
Stabilized Zirconia ◽  
Bader Analysis ◽  
Effect Of Oxygen

We investigated the effects of oxygen vacancy segregation on electronic structures in the vicinity of hetero-interfaces between noble metals (Au and Pt) and yttria stabilized zirconia by performing first-principles calculations and Bader analysis.

scholarly journals Mechanical properties and band structure of CdSe and CdTe nanostructures at high pressure - a first-principles study

2019 ◽  
Vol 13 (2) ◽  
pp. 124-131 ◽  
Author(s):  
Natarajan Kishore ◽  
Veerappan Nagarajan ◽  
Ramanathan Chandiramouli
Keyword(s):  
Mechanical Properties ◽  
High Pressure ◽  
Shear Modulus ◽  
Band Structure ◽  
First Principles ◽  
Pressure Range ◽  
Uniaxial Pressure ◽  
First Principles Calculations ◽  
Zinc Blende ◽  
Cauchy Pressure

First-principles calculations for CdSe and CdTe nanostructures were carried out to study their mechanical properties and band structure under the uniaxial pressure range of 0 to 50GPa. It was presumed that the CdSe and CdTe nanostructures exist in the zinc-blende phase under high pressure. The mechanical properties, such as elastic constants, bulk modulus, shear modulus and Young?s modulus, were explored. Furthermore, Cauchy pressure, Poisson?s ratio and Pugh?s criterion were studied under high pressure for both CdSe and CdTe nanostructures, and the results show that they exhibit ductile property. The band structure studies of CdSe and CdTe were also investigated. The findings show that the mechanical properties and the band structures of CdSe and CdTe can be tailored with high pressure.

Elucidation of Rh-Induced In-Gap States of Rh:SrTiO3 Visible-Light-Driven Photocatalyst by Soft X-ray Spectroscopy and First-Principles Calculations

2012 ◽  
Vol 116 (46) ◽  
pp. 24445-24448 ◽  
Author(s):  
Seiji Kawasaki ◽  
Kazuto Akagi ◽  
Kan Nakatsuji ◽  
Susumu Yamamoto ◽  
Iwao Matsuda ◽  
...  
Keyword(s):  
Visible Light ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray ◽  
Visible Light Driven ◽  
Gap States

First-principles calculations of oxygen vacancy in CaO crystal

2020 ◽  
Vol 74 (10) ◽  
Author(s):  
Kaili Wu ◽  
Tingyu Liu ◽  
Ruxi Sun ◽  
Jiamei Song ◽  
Chunyu Shi
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
First Principles Calculations

First-Principles Study on Co-Doped ZnO with Oxygen Vacancy

2010 ◽  
Vol 154-155 ◽  
pp. 124-129
Author(s):  
Zhen Zhen Weng ◽  
Zhi Gao Huang ◽  
Wen Xiong Lin
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Density Functional ◽  
Exchange Interactions ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Ferromagnetic Exchange ◽  
Ferromagnetic Ground State ◽  
Doped Zno ◽  
Co Doped

The interatomic exchange interactions and the electronic structure of Co-doped ZnO with and without oxygen vacancy have been investigated by the first-principles calculations based on density functional theory. It is found that the oxygen vacancy can strengthen the ferromagnetic exchange interaction between Co atoms and might be available for carrier mediation. The oxygen vacancy near to the Co atoms is more favorable for the ferromagnetic ground state.

Tunable electronic structure and magnetic moment in C2N nanoribbons with different edge functionalization atoms

2017 ◽  
Vol 19 (23) ◽  
pp. 15021-15029 ◽  
Author(s):  
Yusheng Wang ◽  
Nahong Song ◽  
Min Jia ◽  
Dapeng Yang ◽  
Chikowore Panashe ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Magnetic Moment ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

First principles calculations based on density functional theory were carried out to study the electronic and magnetic properties of C2N nanoribbons (C2NNRs).

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