One- and two-dimensional carbon nanostructures based on unfolded buckyballs: An ab initio investigation of their electronic properties

2017 ◽  
Vol 95 (19) ◽  
Author(s):  
Francisco Iago Lira Passos ◽  
José Gadelha da Silva Filho ◽  
Aldilene Saraiva-Souza ◽  
Antônio Gomes Souza Filho ◽  
Vincent Meunier ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Carbon Nanostructures ◽  
Two Dimensional

scholarly journals Structural, magnetic and electronic properties of two dimensional NdN: an ab initio study

RSC Advances ◽  
2019 ◽  
Vol 9 (61) ◽  
pp. 35917-35923
Author(s):  
S. Assa Aravindh ◽  
Iman S. Roqan
Keyword(s):  
Magnetic Properties ◽  
Rare Earth ◽  
Ab Initio ◽  
Electronic Properties ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Rare Earth Nitrides ◽  
Wide Range

We found that the peculiar magnetic properties of rare earth nitrides (RENs), mainly NdN films, make them suitable for a wide range of applications.

scholarly journals Ab-initio study of electronic properties of a two-dimensional array of carbon nanotubes

2018 ◽  
Vol 1092 ◽  
pp. 012120
Author(s):  
N Yu Senkevich ◽  
R G Polozkov ◽  
S Morina ◽  
E D Cherotchenko ◽  
M E Portnoi ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Ab Initio ◽  
Electronic Properties ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Dimensional Array

Structural, mechanical and electronic properties of two-dimensional structure of III-arsenide (1 1 1) binary compounds: An ab-initio study

2018 ◽  
Vol 144 ◽  
pp. 285-293 ◽  
Author(s):  
Alvaro González-García ◽  
William López-Pérez ◽  
J. Rivera-Julio ◽  
F.M. Peteers ◽  
Víctor Mendoza-Estrada ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Dimensional Structure ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Binary Compounds

scholarly journals Electronic properties of several two dimensional halides from ab initio calculations

2019 ◽  
Vol 10 ◽  
pp. 823-832 ◽  
Author(s):  
Mohamed Barhoumi ◽  
Ali Abboud ◽  
Lamjed Debbichi ◽  
Moncef Said ◽  
Torbjörn Björkman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Functional ◽  
Two Dimensional ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Phonon Spectra

Using density functional theory, we study the electronic properties of several halide monolayers. We show that their electronic bandgaps, as obtained with the HSE hybrid functional, range between 3.0 and 7.5 eV and that their phonon spectra are dynamically stable. Additionally, we show that under an external electric field some of these systems exhibit a semiconductor-to-metal transition.

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.

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