Strontium Titanate Perovskite SrTiO3 as a Promising Ideal Material for MEMS Applications : First-Principles FP-LMTO + LSDA Study

2014 ◽  
Vol 7 (1) ◽  
pp. 1-12
Author(s):  
M. Musa Saad
Keyword(s):  
Strontium Titanate ◽  
First Principles

First-principles study on strontium titanate for visible light photocatalysis

2013 ◽  
Vol 555 ◽  
pp. 141-144 ◽  
Author(s):  
Hongfei Liu ◽  
Huafeng Dong ◽  
Xiuqing Meng ◽  
Fengmin Wu
Keyword(s):  
Visible Light ◽  
Strontium Titanate ◽  
First Principles ◽  
Visible Light Photocatalysis ◽  
First Principles Study

scholarly journals Pyro-paraelectric and flexocaloric effects in barium strontium titanate: A first principles approach

2016 ◽  
Vol 108 (16) ◽  
pp. 162901 ◽  
Author(s):  
Satyanarayan Patel ◽  
Aditya Chauhan ◽  
J. Cuozzo ◽  
S. Lisenkov ◽  
I. Ponomareva ◽  
...  
Keyword(s):  
Strontium Titanate ◽  
Barium Strontium Titanate ◽  
First Principles ◽  
Barium Strontium

scholarly journals Tuning the Magnetism in Boron-Doped Strontium Titanate

Materials ◽  
2020 ◽  
Vol 13 (24) ◽  
pp. 5686
Author(s):  
Hui Zeng ◽  
Meng Wu ◽  
Hui-Qiong Wang ◽  
Jin-Cheng Zheng ◽  
Junyong Kang
Keyword(s):  
Electronic Properties ◽  
Strontium Titanate ◽  
First Principles ◽  
Local Structure ◽  
Ground States ◽  
Separation Distance ◽  
Ferromagnetic Coupling ◽  
First Principles Calculations ◽  
Boron Doped ◽  
Local Bonding

The magnetic and electronic properties of boron-doped SrTiO3 have been studied by first-principles calculations. We found that the magnetic ground states of B-doped SrTiO3 strongly depended on the dopant-dopant separation distance. As the dopant–dopant distance varied, the magnetic ground states of B-doped SrTiO3 can have nonmagnetic, ferromagnetic or antiferromagnetic alignment. The structure with the smallest dopant-dopant separation exhibited the lowest total energy among all configurations considered and was characterized by dimer pairs due to strong attraction. Ferromagnetic coupling was observed to be stronger when the two adjacent B atoms aligned linearly along the B-Ti-B axis, which could be associated with their local bonding structures. Therefore, the symmetry of the local structure made an important contribution to the generation of a magnetic moment. Our study also demonstrated that the O-Ti-O unit was easier than the Ti-B-Ti unit to deform. The electronic properties of boron-doped SrTiO3 tended to show semiconducting or insulating features when the dopant–dopant distance was less than 5 Å, which changed to metallic properties when the dopant–dopant distance was beyond 5 Å. Our calculated results indicated that it is possible to manipulate the magnetism and band gap via different dopant–dopant separations.

scholarly journals Carbon at the Ti site in strontium titanate from first principles

2013 ◽  
Vol 472 ◽  
pp. 012006 ◽  
Author(s):  
Meaad S AL-Hadidi ◽  
J P Goss ◽  
P R Briddon ◽  
Raied A Al-Hamadany ◽  
Mariam E Ahmed
Keyword(s):  
Strontium Titanate ◽  
First Principles

Association of oxygen vacancies with carbon impurity in strontium titanate: first principles calculations

2016 ◽  
Vol 497 (1) ◽  
pp. 9-14 ◽  
Author(s):  
Meaad Al-Hadidi ◽  
J. P. Goss ◽  
P. R. Briddon ◽  
Raied Al-hamadany ◽  
Mariam Ahmed ◽  
...  
Keyword(s):  
Strontium Titanate ◽  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Calculations ◽  
Carbon Impurity
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