Electronic structure and magnetic properties of the triangular nanographenes with radical substituents: a DFT study

DFT modeling of triangular polycyclic hydrocarbons bearing radicals provided insights into dependence of electronic ground states on their structural peculiarities

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Martensitic transformation and magnetic properties in Pd2MnGa Heusler alloy by DFT study

Modern Physics Letters B ◽

10.1142/s021798491950074x ◽

2019 ◽

Vol 33 (07) ◽

pp. 1950074

Author(s):

Bin Yang ◽

Zhinan Li ◽

Fanghui Zhu ◽

Liwu Jiang ◽

Chuan-Hui Zhang

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Martensitic Transformation ◽

Magnetic Moment ◽

First Principles ◽

Heusler Alloy ◽

Theoretical Calculations ◽

Text Structure ◽

Dft Study ◽

First Principles Calculations

The electronic structure, martensitic transformation and magnetic properties of [Formula: see text] Heusler alloy were studied by first-principles calculations. It is found that the stable structure of austenitic [Formula: see text] is the ferromagnetic [Formula: see text] structure, and a martensitic transformation is possible to occur with the distortion degree of 1.26. By the analysis of the electronic structure, some results of magnetic moment are consistent with previous theoretical calculations.

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Electronic Structure and Magnetic Properties of Dioxo-Bridged Diuranium Complexes with Diamond-Core Structural Motifs: A Relativistic DFT Study

Inorganic Chemistry ◽

10.1021/acs.inorgchem.5b02704 ◽

2016 ◽

Vol 55 (6) ◽

pp. 2870-2881 ◽

Cited By ~ 14

Author(s):

Billel Teyar ◽

Lotfi Belkhiri ◽

Karine Costuas ◽

Abdou Boucekkine ◽

Karsten Meyer

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Dft Study ◽

Structural Motifs ◽

Relativistic Dft

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Electronic structure and magnetic properties of the CoFeMnZ (Z=As and Si) Heuslers by XAS, XMCD and MOKE: A DFT study

Materials Today Communications ◽

10.1016/j.mtcomm.2020.101773 ◽

2020 ◽

pp. 101773

Author(s):

Mansoure Ilkhani ◽

Mahboubeh Yeganeh ◽

Arash Boochani ◽

Arash Yari

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Dft Study

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Electronic structure of CNa and CNa2 in their electronic ground states

The Journal of Physical Chemistry ◽

10.1021/j150665a036 ◽

1984 ◽

Vol 88 (21) ◽

pp. 4973-4978 ◽

Cited By ~ 7

Author(s):

Aristides Mavridis ◽

James F. Harrison ◽

Joel F. Liebman

Keyword(s):

Electronic Structure ◽

Ground States ◽

Electronic Ground

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Revisiting the Electronic Structure of Cobalt Porphyrin Nitrene and Carbene Radicals with NEVPT2-CASSCF Calculations: Doublet versus Quartet Ground States

Inorganic Chemistry ◽

10.1021/acs.inorgchem.1c00910 ◽

2021 ◽

Author(s):

Nicolaas P. van Leest ◽

Bas de Bruin

Keyword(s):

Electronic Structure ◽

Ground States ◽

Cobalt Porphyrin

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Biaxial strain, electric field and interlayer distance-tailored electronic structure and magnetic properties of two-dimensional g-C3N4/Li-adsorbed Cr2Ge2Te6 van der Waals heterostructures

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00003a ◽

2021 ◽

Vol 23 (10) ◽

pp. 6171-6181

Author(s):

Yaoqi Gao ◽

Baozeng Zhou ◽

Xiaocha Wang

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Electric Field ◽

Van Der Waals ◽

Interlayer Distance ◽

Two Dimensional ◽

Biaxial Strain ◽

Van Der Waals Heterostructures

It is found that the biaxial strain, electric field and interlayer distance can effectively modulate the electronic structure and magnetic properties of two-dimensional van der Waals heterostructures.

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