Self-consistent LCAO calculation of the electronic properties of graphite. II. Point vacancy in the two-dimensional crystal

1978 ◽  
Vol 17 (2) ◽  
pp. 642-661 ◽  
Author(s):  
Alex Zunger ◽  
R. Englman
Keyword(s):  
Electronic Properties ◽  
Two Dimensional ◽  
Lcao Calculation ◽  
Self Consistent ◽  
Dimensional Crystal

Electronic properties of quasi two-dimensional transition metals chalcogenides with low-dimensional magnetism

Doklady BGUIR ◽  
2020 ◽  
Vol 18 (7) ◽  
pp. 87-95
Author(s):  
M. S. Baranava ◽  
P. A. Praskurava
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Exchange Interaction ◽  
Electronic Properties ◽  
Metal Atom ◽  
Transition Metal Atom ◽  
Two Dimensional ◽  
Transition Metal Atoms ◽  
Ground Magnetic ◽  
Low Dimensional

The search for fundamental physical laws which lead to stable high-temperature ferromagnetism is an urgent task. In addition to the already synthesized two-dimensional materials, there remains a wide list of possible structures, the stability of which is predicted theoretically. The article suggests the results of studying the electronic properties of MAX3 (M = Cr, Fe, A = Ge, Si, X = S, Se, Te) transition metals based compounds with nanostructured magnetism. The research was carried out using quantum mechanical simulation in specialized VASP software and calculations within the Heisenberg model. The ground magnetic states of twodimensional MAX3 and the corresponding energy band structures are determined. We found that among the systems under study, CrGeTe3 is a semiconductor nanosized ferromagnet. In addition, one is a semiconductor with a bandgap of 0.35 eV. Other materials are antiferromagnetic. The magnetic moment in MAX3 is localized on the transition metal atoms: in particular, the main one on the d-orbital of the transition metal atom (and only a small part on the p-orbital of the chalcogen). For CrGeTe3, the exchange interaction integral is calculated. The mechanisms of the formation of magnetic order was established. According to the obtained exchange interaction integrals, a strong ferromagnetic order is formed in the semiconductor plane. The distribution of the projection density of electronic states indicates hybridization between the d-orbital of the transition metal atom and the p-orbital of the chalcogen. The study revealed that the exchange interaction by the mechanism of superexchange is more probabilistic.

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study

scholarly journals Structural, elastic, and electronic properties of chemically functionalized boron phosphide monolayer

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8552-8558
Author(s):  
Tuan V. Vu ◽  
A. I. Kartamyshev ◽  
Nguyen V. Hieu ◽  
Tran D. H. Dang ◽  
Sy-Ngoc Nguyen ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Surface Functionalization ◽  
Two Dimensional ◽  
Boron Phosphide

Surface functionalization is one of the useful techniques for modulating the mechanical and electronic properties of two-dimensional systems.

scholarly journals Crown ether-induced supramolecular passivation and two-dimensional crystal interlayer formation in perovskite photovoltaics

2021 ◽  
pp. 100450
Author(s):  
Peng Gao ◽  
Yujin Ji ◽  
Jingnan Song ◽  
Guanqing Zhou ◽  
Junqi Lai ◽  
...  
Keyword(s):  
Crown Ether ◽  
Two Dimensional ◽  
Dimensional Crystal

scholarly journals Unidirectional Assembly on Distorted Two-Dimensional Crystal Substrates

2021 ◽  
Vol 27 (S1) ◽  
pp. 892-893
Author(s):  
Kwanpyo Kim ◽  
Yangjin Lee ◽  
Sol Lee ◽  
Myeongjin Jang
Keyword(s):  
Two Dimensional ◽  
Dimensional Crystal

Mechanically sensing and tailoring electronic properties in two-dimensional atomic membranes

2021 ◽  
Vol 25 (2) ◽  
pp. 100900
Author(s):  
Jaehyung Yu ◽  
M. Abir Hossain ◽  
SunPhil Kim ◽  
Paolo F. Ferrari ◽  
Siyuan Huang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Two Dimensional
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