Tunable magnetic order in transition metal doped, layered, and anisotropic Bi2O2Se : Competition between exchange interaction mechanisms

2019 ◽  
Vol 100 (5) ◽  
Author(s):  
Xiaopeng Liu ◽  
Dominik Legut ◽  
Ruifeng Zhang ◽  
Tianshuai Wang ◽  
Yanchen Fan ◽  
...  
Keyword(s):  
Transition Metal ◽  
Exchange Interaction ◽  
Magnetic Order ◽  
Interaction Mechanisms ◽  
Metal Doped

Electronic Structure and Magnetic Properties of Transition Metal Doped Silicon Carbide in Different Polytypes

2006 ◽  
Vol 527-529 ◽  
pp. 641-646 ◽  
Author(s):  
M.S. Miao ◽  
Walter R.L. Lambrecht
Keyword(s):  
Silicon Carbide ◽  
Transition Metal ◽  
Exchange Interaction ◽  
Density Functional ◽  
Magnetic Interactions ◽  
Orbital Method ◽  
Full Potential ◽  
Local Exchange ◽  
Doped Silicon ◽  
Metal Doped

We report density functional calculations using the full-potential linearized muffin-tin orbital method on early first row transition metal doped Silicon Carbide in both cubic (3C) and hexagonal (4H) polytypes. The energy levels in the gap for Ti, V and Cr are in good agreement with the available photoluminescence experiments. Our calculation shows that the Ti impurity is active for 4H but not for 3C, while V and Cr impurities are active for both polytypes. The magnetic interactions are very different for Cr and Mn. Cr shows a very local exchange interaction that decays rapidly, which is similar for different polytypes and different sites. The exchange interaction for Mn is quite long range and is very sensitive to the location of the Mn pairs.

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.

Superatomic properties of transition-metal-doped tetrahexahedral lithium clusters: TM@Li14

2019 ◽  
Vol 118 (2) ◽  
pp. e1592256 ◽  
Author(s):  
Lijuan Yan ◽  
Jun Liu ◽  
Jianmei Shao
Keyword(s):  
Transition Metal ◽  
Metal Doped ◽  
Lithium Clusters

Correlative experimental and theoretical characterization of transition metal doped hydroxyapatite nanoparticles fabricated by hydrothermal method

2021 ◽  
Vol 173 ◽  
pp. 110911
Author(s):  
Anastasia V. Sadetskaya ◽  
Natalia P. Bobrysheva ◽  
Mikhail G. Osmolowsky ◽  
Olga M. Osmolovskaya ◽  
Mikhail A. Voznesenskiy
Keyword(s):  
Transition Metal ◽  
Hydrothermal Method ◽  
Hydroxyapatite Nanoparticles ◽  
Theoretical Characterization ◽  
Metal Doped

scholarly journals Argon tagging of doubly transition metal doped aluminum clusters: The importance of electronic shielding

2021 ◽  
Vol 154 (5) ◽  
pp. 054312
Author(s):  
Jan Vanbuel ◽  
Piero Ferrari ◽  
Meiye Jia ◽  
André Fielicke ◽  
Ewald Janssens
Keyword(s):  
Transition Metal ◽  
Aluminum Clusters ◽  
Metal Doped

Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

2021 ◽  
Vol 197 ◽  
pp. 110613
Author(s):  
Ijeoma Cynthia Onyia ◽  
Stella Ogochukwu Ezeonu ◽  
Dmitri Bessarabov ◽  
Kingsley Onyebuchi Obodo
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Doped
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