Tuning the Magnetism in Boron-Doped Strontium Titanate

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.

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Equibiaxial Strained Oxygen Adsorption on Pristine Graphene, Nitrogen/Boron Doped Graphene, and Defected Graphene

Materials ◽

10.3390/ma13214945 ◽

2020 ◽

Vol 13 (21) ◽

pp. 4945

Author(s):

Li-Hua Qu ◽

Xiao-Long Fu ◽

Chong-Gui Zhong ◽

Peng-Xia Zhou ◽

Jian-Min Zhang

Keyword(s):

Electronic Properties ◽

First Principles ◽

Compressive Strain ◽

Oxygen Adsorption ◽

Strain Engineering ◽

Pristine Graphene ◽

First Principles Calculations ◽

Boron Doped ◽

Calculation Results ◽

Doped Graphene

We report first-principles calculations on the structural, mechanical, and electronic properties of O2 molecule adsorption on different graphenes (including pristine graphene (G–O2), N(nitrogen)/B(boron)-doped graphene (G–N/B–O2), and defective graphene (G–D–O2)) under equibiaxial strain. Our calculation results reveal that G–D–O2 possesses the highest binding energy, indicating that it owns the highest stability. Moreover, the stabilities of the four structures are enhanced enormously by the compressive strain larger than 2%. In addition, the band gaps of G–O2 and G–D–O2 exhibit direct and indirect transitions. Our work aims to control the graphene-based structure and electronic properties via strain engineering, which will provide implications for the application of new elastic semiconductor devices.

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The mechanical and electronic properties of o-Fe2C, h-Fe3C, t-Fe5C2, m-Fe5C2 and h-Fe7C3 compounds: First-principles calculations

Physica B Condensed Matter ◽

10.1016/j.physb.2021.412825 ◽

2021 ◽

Vol 606 ◽

pp. 412825

Author(s):

Wei-Hong Liu ◽

Wei Zeng ◽

Fu-Sheng Liu ◽

Bin Tang ◽

Qi-Jun Liu ◽

...

Keyword(s):

Electronic Properties ◽

First Principles ◽

First Principles Calculations

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Identification of the structural, electronic properties, and ionic diffusion kinetics of Na3Cr2(PO4)3 by first-principles calculations

Electrochimica Acta ◽

10.1016/j.electacta.2021.138157 ◽

2021 ◽

Vol 379 ◽

pp. 138157

Author(s):

Muhammad Mamoor ◽

Ruqian Lian ◽

Dashuai Wang ◽

Yaying Dou ◽

Yizhan Wang ◽

...

Keyword(s):

Electronic Properties ◽

First Principles ◽

Ionic Diffusion ◽

First Principles Calculations ◽

Diffusion Kinetics ◽

Kinetics Of

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Electronic properties of group-IV monochalcogenide nanoribbons: Studied from first-principles calculations

Physics Letters A ◽

10.1016/j.physleta.2017.09.048 ◽

2017 ◽

Vol 381 (44) ◽

pp. 3747-3753 ◽

Cited By ~ 4

Author(s):

Rui Li ◽

Hong Cao ◽

Jinming Dong

Keyword(s):

Electronic Properties ◽

First Principles ◽

Group Iv ◽

First Principles Calculations

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Influence of vacancy on the elastic properties, ductility and electronic properties of hexagonal C40 MoSi2 from first-principles calculations

Vacuum ◽

10.1016/j.vacuum.2020.109438 ◽

2020 ◽

Vol 179 ◽

pp. 109438 ◽

Cited By ~ 8

Author(s):

Yong Pan ◽

Jie Wang ◽

Dajun Wang ◽

Hong Deng

Keyword(s):

Electronic Properties ◽

Elastic Properties ◽

First Principles ◽

First Principles Calculations

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First-principles calculations of structural, magnetic phase stability and electronic properties of RVO4 compounds

Computational Materials Science ◽

10.1016/j.commatsci.2012.10.005 ◽

2013 ◽

Vol 68 ◽

pp. 361-366 ◽

Cited By ~ 9

Author(s):

M. Moussa ◽

M. Djermouni ◽

S. Kacimi ◽

M. Azzouz ◽

A. Dahani ◽

...

Keyword(s):

Electronic Properties ◽

Phase Stability ◽

First Principles ◽

Magnetic Phase ◽

First Principles Calculations

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Structural and Electronic Properties of (Al2O3)n Clusters with n = 1–10 from First Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp2050614 ◽

2011 ◽

Vol 115 (37) ◽

pp. 18111-18121 ◽

Cited By ~ 39

Author(s):

Amol B. Rahane ◽

Mrinalini D. Deshpande ◽

Vijay Kumar

Keyword(s):

Electronic Properties ◽

First Principles ◽

First Principles Calculations ◽

Structural And Electronic Properties

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Strain-induced semimetal-to-semiconductor transition and indirect-to-direct band gap transition in monolayer 1T-TiS2

RSC Advances ◽

10.1039/c5ra16877e ◽

2015 ◽

Vol 5 (102) ◽

pp. 83876-83879 ◽

Cited By ~ 23

Author(s):

Chengyong Xu ◽

Paul A. Brown ◽

Kevin L. Shuford

Keyword(s):

Band Gap ◽

Electronic Properties ◽

Plane Strain ◽

Material Properties ◽

First Principles ◽

Tensile Strain ◽

First Principles Calculations ◽

Direct Band Gap ◽

Direct Band ◽

Uniform Plane

We have investigated the effect of uniform plane strain on the electronic properties of monolayer 1T-TiS2using first-principles calculations. With the appropriate tensile strain, the material properties can be transformed from a semimetal to a direct band gap semiconductor.

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