Ground-state electronic and magnetic properties of MS2−4 derived trinuclear M-Fe-S complexes (M = Mo, W)

1981 ◽  
Vol 81 (2) ◽  
pp. 261-265 ◽  
Author(s):  
A. Simopoulos ◽  
V. Papaefthymiou ◽  
A. Kostikas ◽  
V. Petrouleas ◽  
D. Coucouvanis ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Electronic And Magnetic Properties

Structures, electronic and magnetic properties of the MnnS and Mnn−1S2 (n = 1–6) clusters

2019 ◽  
Vol 33 (22) ◽  
pp. 1950254 ◽  
Author(s):  
Zhi Li ◽  
Zhen Zhao ◽  
Qi Wang ◽  
Tong-Tong Shi
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
First Principles ◽  
Steel Industry ◽  
Population Analysis ◽  
Total Spin ◽  
Spontaneous Generation ◽  
Mulliken Population ◽  
Electronic And Magnetic Properties ◽  
Homo Lumo

To understand sulfide inclusions in the steel industry, the structures, stabilities, electronic and magnetic properties of the Mn[Formula: see text]S and Mn[Formula: see text]S2 (n=1–6) clusters are investigated by using first-principles. The results show that the S atoms prefer to occupy the outside surface center of the Mn[Formula: see text] (n = 3–6) clusters. Chiral isomers are occurred to the Mn5S2 isomers. The Mn2S, Mn2S2 clusters are more stable than their neighbors. However, the MnS, S2, and Mn5I2 clusters possess higher dynamic stability than their neighbors by the HOMO–LUMO gaps. The Mn[Formula: see text]S and Mn[Formula: see text]S2 (n = 1–6) clusters prefer to spontaneous generation by Gibbs free energy. A few 4s orbital electrons of Mn atoms transferred to the S atoms by Mülliken population analysis. For the other Mn[Formula: see text]S (n = 1–6) clusters, the spin density (17.256) of the ground-state Mn6S clusters is the largest. For the Mn[Formula: see text]S2 (n = 1–6) clusters, the total spin (9.604) of the ground-state Mn2S2 cluster is the largest.

Strain-controlled electronic and magnetic properties of tVS2/hVS2 van der Waals heterostructures

2021 ◽  
Author(s):  
Dan Jin ◽  
Meimei Shi ◽  
Pan Li ◽  
Huiyan Zhao ◽  
Man Shen ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Van Der Waals ◽  
Van Der Waals Heterostructures ◽  
Electronic And Magnetic Properties ◽  
Half Metal

The ferromagnetic tVS2/hVS2 heterostructure is the ground state under normal conditions or biaxial strains. The tVS2/hVS2 heterostructure can be switched from a gapless semiconductor to a metal or a half-metal under biaxial or uniaxial strains.

Structural assignment, and electronic and magnetic properties of lanthanide metal doped silicon heptamers Si7M0/− with M = Pr, Gd and Ho

2016 ◽  
Vol 18 (45) ◽  
pp. 31054-31063 ◽  
Author(s):  
Tran Dieu Hang ◽  
Huynh Minh Hung ◽  
Minh Tho Nguyen
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Quantum Chemical ◽  
Photoelectron Spectra ◽  
Silicon Clusters ◽  
Electronic And Magnetic Properties ◽  
Structural Assignment ◽  
Doped Silicon ◽  
Lanthanide Metal ◽  
Metal Doped

The ground state geometries of neutral and anionic lanthanide-metal-doped silicon clusters Si7M0/− with M = Pr, Gd and Ho were determined by quantum chemical (DFT) computations and the previous experimental photoelectron spectra were assigned.

scholarly journals Temperature Dependence of Electronic and Magnetic Properties of (DOEO)4[HgBr4]·TCE Single Crystals

2015 ◽  
Vol 233-234 ◽  
pp. 173-176
Author(s):  
Alisa Chernenkaya ◽  
Oksana Koplak ◽  
Katerina Medjanik ◽  
Aleksandr Kotov ◽  
Roman Morgunov ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic Susceptibility ◽  
Temperature Dependence ◽  
Ground State ◽  
Carrier Density ◽  
Charge Carrier Density ◽  
Pronounced Increase ◽  
Electronic And Magnetic Properties ◽  
Increasing Temperature ◽  
Semiconducting Behavior

The temperature dependence of electronic and magnetic properties of the organic charge-transfer salt (DOEO)4[HgBr4]·TCE was investigated using magnetometry. The magnetic susceptibility shows a maximum at 40 K followed by an onset of a pronounced increase at 70 K and a constant behavior above 120 K. Implications on the charge carrier density are discussed. Combining the magnetometry with resistivity and ESR measurements we propose a sequence of insulating, metallic and semiconducting behavior with increasing temperature. Our results indicate that (DOEO)4[HgBr4]·TCE is close to the boundary between an insulating and conducting ground state.

ELECTRONIC AND MAGNETIC PROPERTIES OF (Mn, C)-CODOPED GaN

2014 ◽  
Vol 28 (03) ◽  
pp. 1450017 ◽  
Author(s):  
GANG LIU ◽  
BIN HOU ◽  
RU ZHANG ◽  
GAO TAO
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Formation Energy ◽  
Magnetic Semiconductors ◽  
Dilute Magnetic Semiconductors ◽  
High Curie Temperature ◽  
First Principle ◽  
Electronic And Magnetic Properties ◽  
First Principle Calculations ◽  
Ferromagnetic Ordering

First-principle calculations have been performed to systematically investigate the electronic and magnetic properties of Mn / C -codoped GaN . The formation energy of five different configurations is studied and the ground state is demonstrated to be ferromagnetic ordering. The ferromagnetic stabilization is largely due to the strong p–d hybridization among Mn 3d, C 3d and N 2p states. Our calculations show that the GaN codoped with Mn and C has a stable FM ground state with a high Curie temperature. These results are positive to design the dilute magnetic semiconductors with codopants in spintronics applications.

Theoretical investigation of transition metals (subgroup = 8, 9, 10 and 11) substituted (MgO)9 nanotube clusters

2019 ◽  
Vol 33 (36) ◽  
pp. 1950459 ◽  
Author(s):  
Zhen Zhao ◽  
Zhi Li
Keyword(s):  
Magnetic Properties ◽  
Transition Metals ◽  
Theoretical Investigation ◽  
Ground State ◽  
First Principles ◽  
Hexagonal Ring ◽  
Electronic And Magnetic Properties ◽  
Kinetic Activity ◽  
State Formula ◽  
Homo And Lumo

The structures, electronic and magnetic properties of the transition metals (TMs) (subgroup = 8, 9, 10 and 11) substituted [Formula: see text] nanotube clusters have been investigated using first-principles at the PBE functional. The results show that as for the [Formula: see text] clusters, [Formula: see text] atoms and Re atoms prefer to substitute the Mg atoms which occupy the edge position of the [Formula: see text] nanotube clusters, while [Formula: see text] and [Formula: see text] atoms prefer to substitute the Mg atoms which occupy the middle hexagonal ring [Formula: see text] nanotube clusters expect for Re atoms. The [Formula: see text], [Formula: see text], [Formula: see text] and [Formula: see text]O9 clusters are more stable than other TMs-substituted [Formula: see text] nanotube clusters. TM substituting significantly improves the kinetic activity of the [Formula: see text] nanotube clusters. The HOMO and LUMO states display evident hybridization between the TMs [Formula: see text] and O [Formula: see text] band states. A few [Formula: see text] orbital electrons of the TM atoms transfers to O atoms. As for the spins of the [Formula: see text] TM atoms for the ground state [Formula: see text] and [Formula: see text] (subgroup = 8, 9, 10 and 11) clusters, [Formula: see text].

Electronic and magnetic control in fully-hydrogenated boron nitride

2017 ◽  
Vol 16 (04) ◽  
pp. 1750033 ◽  
Author(s):  
Yuan You
Keyword(s):  
Magnetic Properties ◽  
Boron Nitride ◽  
Magnetic Materials ◽  
Magnetic Moment ◽  
Ground State ◽  
First Principles ◽  
First Principles Calculation ◽  
Magnetic Control ◽  
Charge Redistribution ◽  
Electronic And Magnetic Properties

We investigate the effects of vacancies on the electronic and magnetic properties in fully-hydrogenated boron nitride sheet by performing first-principles calculation. Our results reveal that this sheet fosters magnetic materials with finite magnetic moment under certain vacancies. This phenomenon can be explained by the charge redistribution in which the unpaired electrons in bands determine the magnitude of magnetic moment and thus the ground state of the systems. The magnetic moment can be tuned from 0 to 2 by introducing different vacancies. This picture explicitly demonstrates that the type of vacancy plays an important role in determining nonmagnetic or magnetic materials of fully-hydrogenated boron nitride sheet, indicating their functionalities and possible applications in spintronics.

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