Ground state geometries and stability of impurity doped clusters: LinY (n= 9–13). The role of yttrium atom in electronic and magnetic properties

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.

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Ground state electronic and magnetic properties of RCrSb3 (R=La, Ce, Nd, Gd and Dy): A first principles study

Solid State Communications ◽

10.1016/j.ssc.2011.06.002 ◽

2011 ◽

Vol 151 (18) ◽

pp. 1224-1227 ◽

Cited By ~ 3

Author(s):

M.P. Ghimire ◽

Sandeep ◽

T.P. Sinha ◽

R.K. Thapa

Keyword(s):

Magnetic Properties ◽

Ground State ◽

First Principles ◽

Electronic And Magnetic Properties ◽

First Principles Study

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π–d INTERACTION BASED MOLECULAR CONDUCTING MAGNETS: HOW TO INCREASE THE EFFECTS OF THE π–d INTERACTION

COSMOS ◽

10.1142/s0219607708000330 ◽

2008 ◽

Vol 04 (02) ◽

pp. 131-140 ◽

Cited By ~ 1

Author(s):

AKIRA MIYAZAKI ◽

TOSHIAKI ENOKI

Keyword(s):

Crystal Structure ◽

Magnetic Properties ◽

Transition Temperature ◽

Phase Boundary ◽

Ground State ◽

Magnetic Order ◽

Molecular Magnets ◽

Metallic State ◽

One Dimensional

The crystal structures and electronic and magnetic properties of conducting molecular magnets developed by our group are reviewed from the viewpoints of our two current strategies for increasing the efficiency of the π–d interaction. (EDTDM)2 FeBr 4 is composed of quasi-one-dimensional donor sheets sandwiched between magnetic anion sheets. The ground state of the donor layer changes from the insulator state to the metallic state by the application of pressure. When it is near to the insulator–metal phase boundary pressure, the magnetic order of the anion spins considerably affects the transport properties of the donor layer. The crystal structure of ( EDO – TTFBr 2)2 FeX 4 ( X = Cl , Br ) is characterized by strong intermolecular halogen–halogen contacts between the organic donor and FeX 4 anion molecules. The presence of the magnetic order of the Fe 3+ spins and relatively high magnetic order transition temperature proves the role of the halogen–halogen contacts as exchange interaction paths.

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Electronic and magnetic properties of the Co/Fe(001) interface and the role of oxygen

Physical Review B ◽

10.1103/physrevb.61.15294 ◽

2000 ◽

Vol 61 (22) ◽

pp. 15294-15301 ◽

Cited By ~ 20

Author(s):

L. Duò ◽

R. Bertacco ◽

G. Isella ◽

F. Ciccacci ◽

M. Richter

Keyword(s):

Magnetic Properties ◽

Electronic And Magnetic Properties

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Ground State Structures, Electronic and Magnetic Properties of ScnFe (n=2-10) Clusters

Chinese Journal of Chemistry ◽

10.1002/cjoc.201100241 ◽

2012 ◽

Vol 30 (4) ◽

pp. 905-913 ◽

Cited By ~ 5

Author(s):

Jiangang Yao ◽

Bin Xu ◽

Yuanxu Wang

Keyword(s):

Magnetic Properties ◽

Ground State ◽

Electronic And Magnetic Properties ◽

Ground State Structures

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Electronic and Magnetic Properties of Ternary Stannides RERhSn (RE = Tb, Dy and Ho)

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.170.74 ◽

2011 ◽

Vol 170 ◽

pp. 74-77 ◽

Cited By ~ 5

Author(s):

Kazimierz Łątka ◽

Jacek Gurgul ◽

Andrzej W. Pacyna ◽

Rainer Pöttgen

Keyword(s):

Magnetic Properties ◽

Electric Field ◽

Magnetic Moment ◽

Magnetic Moments ◽

Magnetic Studies ◽

Crystalline Electric Field ◽

Electric Field Effects ◽

Electronic And Magnetic Properties ◽

Field Effects

The results of magnetic studies and Mössbauer investigations made with 119Sn source are reviewed for the series of RERhSn (RE = Tb, Dy and Ho) compounds crystallizing in the same hexagonal ZrNiAl-type of structure. The role of crystalline electric field effects in the establishing of magnetic moment orientations observed in these compounds and their influence on the observed magnitudes of magnetic moments are discussed.

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