First-principles calculations of carrier-doping effects inSrTiO3

2003 ◽  
Vol 68 (17) ◽  
Author(s):  
Kazuyuki Uchida ◽  
Shinji Tsuneyuki ◽  
Tatsuo Schimizu
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Doping Effects ◽  
Carrier Doping

scholarly journals Realization of Lieb lattice in covalent-organic frameworks with tunable topology and magnetism

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Bin Cui ◽  
Xingwen Zheng ◽  
Jianfeng Wang ◽  
Desheng Liu ◽  
Shijie Xie ◽  
...  
Keyword(s):  
First Principles ◽  
Lattice Distortion ◽  
Tight Binding ◽  
Organic Ligand ◽  
Flat Band ◽  
Covalent Organic Frameworks ◽  
First Principles Calculations ◽  
Real Material ◽  
Lieb Lattice ◽  
Carrier Doping

AbstractLieb lattice has been predicted to host various exotic electronic properties due to its unusual Dirac-flat band structure. However, the realization of a Lieb lattice in a real material is still unachievable. Based on tight-binding modeling, we find that the lattice distortion can significantly determine the electronic and topological properties of a Lieb lattice. Importantly, based on first-principles calculations, we predict that the two existing covalent organic frameworks (COFs), i.e., sp2C-COF and sp2N-COF, are actually the first two material realizations of organic-ligand-based Lieb lattice. Interestingly, the sp2C-COF can experience the phase transitions from a paramagnetic state to a ferromagnetic one and then to a Néel antiferromagnetic one, as the carrier doping concentration increases. Our findings not only confirm the first material realization of Lieb lattice in COFs, but also offer a possible way to achieve tunable topology and magnetism in organic lattices.

Ferroelectricity and magnetism in metal-formate frameworks of [NH4][M(HCOO)3] (M = Sc to Zn): a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (114) ◽  
pp. 113234-113239 ◽  
Author(s):  
Yingjie Sun ◽  
Zhiwen Zhuo ◽  
Xiaojun Wu
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Carrier Doping ◽  
Metal Formate

A comprehensive first-principles calculations reveal the multiferroicity and tunable magnetism via carrier doping in [NH4][M(HCOO)3] (M = 3d transition metal).

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

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