Tuning the electronic structure of d0 perovskite oxides by combining distortive modes

2021 ◽  
Vol 103 (4) ◽  
Author(s):  
Dario V. Cirlincione ◽  
Robert F. Berger
Keyword(s):  
Electronic Structure ◽  
Perovskite Oxides

scholarly journals Tuning perovskite oxides by strain: Electronic structure, properties, and functions in (electro)catalysis and ferroelectricity

2019 ◽  
Vol 31 ◽  
pp. 100-118 ◽  
Author(s):  
Jonathan Hwang ◽  
Zhenxing Feng ◽  
Nenian Charles ◽  
Xiao Renshaw Wang ◽  
Dongkyu Lee ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Perovskite Oxides ◽  
Electro Catalysis ◽  
Structure Properties

ELECTRONIC STRUCTURE AND PROPERTIES OF LaTiO3 AND LaNiO3

1989 ◽  
Vol 03 (10) ◽  
pp. 1573-1579 ◽  
Author(s):  
S. MATHI JAYA ◽  
G. SUBRAMONIAM ◽  
R. JAGADISH ◽  
R.S. RAO ◽  
R. ASOKAMANI
Keyword(s):  
Electronic Structure ◽  
Fermi Energy ◽  
Perovskite Oxides ◽  
Electronic Specific Heat ◽  
Structure And Properties ◽  
Band Structures ◽  
Lmto Method ◽  
Pauli Susceptibility ◽  
First Time ◽  
Specific Heat Coefficient

The band structures of the perovskite oxides LaTiO 3 AND LaNiO 3 calculated for the first time are reported here. The band structures were done using the Linear Muffin Tin Orbital (LMTO) method. The Fermi energy, density of states at the Fermi energy and the number of electrons in the conduction band were all determined. These quantities were used to calculate the electronic specific heat coefficient and the Pauli paramagnetic susceptibility. The Stoner parameter with regard to the enhancement in the Pauli susceptibility is calculated in the Thomas-Fermi approximation and is compared with the χ expt /χ bs value.

scholarly journals Origin of the optical anisotropy and the electronic structure of Ru-based double perovskite oxides: DFT and XPS studies

RSC Advances ◽  
2017 ◽  
Vol 7 (69) ◽  
pp. 43531-43539 ◽  
Author(s):  
Anup Pradhan Sakhya ◽  
D. P. Rai ◽  
Md. Sariful Sheikh ◽  
Manabendra Mukherjee ◽  
Alo Dutta ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Optical Anisotropy ◽  
Double Perovskite ◽  
Perovskite Oxides ◽  
Mid Infrared

Sm2LiRuO6 has a relatively large birefringence compared to Nd2LiRuO6 and Pr2LiRuO6, which is important for mid-infrared nonlinear applications.

ELECTRONIC STRUCTURE OF THE PEROVSKITE OXIDES SrCrO3 AND PbCrO3

1992 ◽  
Vol 06 (02) ◽  
pp. 103-112 ◽  
Author(s):  
S. MATHI JAYA ◽  
R. JAGADISH ◽  
R.S. RAO ◽  
R. ASOKAMANI
Keyword(s):  
Electronic Structure ◽  
Good Description ◽  
Perovskite Oxides ◽  
Orbital Method ◽  
Atomic Sphere ◽  
Calculated Magnetic Moment ◽  
Sphere Approximation ◽  
Quantitative Results ◽  
Structure Calculations ◽  
Good Agreement

The electronic structure calculations of the perovskite oxides SrCrO 3 and PbCrO 3 performed both in the paramagnetic and antiferromagnetic phases are reported here. The calculations were carried out using the Linear Muffin Tin Orbital method within the Atomic Sphere Approximation. The quantitative results obtained are found to give a good description of the electronic states of SrCrO 3 and are in agreement with the Goodenough’s qualitative chemical picture. However, it is not able to predict the semiconducting gap in PbCrO 3 which is an antiferromagnetic semiconductor. But the value of the theoretically calculated magnetic moment at the Cr site in PbCrO 3 is found to be in good agreement with the experimentally observed value. The calculations show strong hybridisation between the Cr -3d and O -2p orbitals and the density of states at the Fermi energy has major contributions from these hybridised orbitals.

The determining factor for interstitial oxygen formation in Ruddlesden–Popper type La2NiO4-based oxides

2016 ◽  
Vol 18 (3) ◽  
pp. 1564-1569 ◽  
Author(s):  
Takashi Nakamura ◽  
Ryo Oike ◽  
Yihan Ling ◽  
Yusuke Tamenori ◽  
Koji Amezawa
Keyword(s):  
Electronic Structure ◽  
Perovskite Oxides ◽  
Layered Perovskite ◽  
Interstitial Oxygen ◽  
Oxygen Formation ◽  
Layered Perovskite Oxides ◽  
Determining Factor

In this paper, we report the electronic structure of the layered perovskite oxides and suggest the determining factor for interstitial oxygen formation.

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