An In-Depth Assessment of the Electronic and Magnetic Properties of a Highly Ordered Hybrid Interface: The Case of Nickel Tetra-Phenyl-Porphyrins on Fe(001)–p(1 × 1)O

In this paper we focus on the structural, electronic, and magnetic properties of Ni tetra-phenyl-porphyrins (NiTPP) grown on top of Fe(001)–p(1 × 1)O. Ordered thin films of metal TPP molecules are potentially interesting for organic electronic and spintronic applications, especially when they are coupled to a ferromagnetic substrate. Unfortunately, porphyrin layers deposited on top of ferromagnetic substrates do not generally show long-range order. In this work, we provide evidence of an ordered disposition of the organic film above the iron surface and we prove that the thin layer of iron oxide decouples the molecules from the substrate, thus preserving the molecular electronic features, especially the HOMO-LUMO gap, even when just a few organic layers are deposited. The effect of the exposure to molecular oxygen is also investigated and an increased robustness against oxidation with respect to the bare substrate is detected. Finally, we present our results for the magnetic analysis performed by spin resolved spectroscopy, finding a null magnetic coupling between the molecules and the substrate.

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Visualizing atomic structure and magnetism of 2D magnetic insulators via tunneling through graphene

Nature Communications ◽

10.1038/s41467-020-20376-w ◽

2021 ◽

Vol 12 (1) ◽

Author(s):

Zhizhan Qiu ◽

Matthew Holwill ◽

Thomas Olsen ◽

Pin Lyu ◽

Jing Li ◽

...

Keyword(s):

Magnetic Properties ◽

Deep Understanding ◽

Magnetic Coupling ◽

Atomic Scale ◽

Scanning Tunneling ◽

Tunneling Microscopy ◽

Electronic And Magnetic Properties ◽

Conducting Path ◽

Magnetic Insulators ◽

Quantum Technology

AbstractThe discovery of two-dimensional (2D) magnetism combined with van der Waals (vdW) heterostructure engineering offers unprecedented opportunities for creating artificial magnetic structures with non-trivial magnetic textures. Further progress hinges on deep understanding of electronic and magnetic properties of 2D magnets at the atomic scale. Although local electronic properties can be probed by scanning tunneling microscopy/spectroscopy (STM/STS), its application to investigate 2D magnetic insulators remains elusive due to absence of a conducting path and their extreme air sensitivity. Here we demonstrate that few-layer CrI3 (FL-CrI3) covered by graphene can be characterized electronically and magnetically via STM by exploiting the transparency of graphene to tunneling electrons. STS reveals electronic structures of FL-CrI3 including flat bands responsible for its magnetic state. AFM-to-FM transition of FL-CrI3 can be visualized through the magnetic field dependent moiré contrast in the dI/dV maps due to a change of the electronic hybridization between graphene and spin-polarised CrI3 bands with different interlayer magnetic coupling. Our findings provide a general route to probe atomic-scale electronic and magnetic properties of 2D magnetic insulators for future spintronics and quantum technology applications.

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

International Journal of Modern Physics B ◽

10.1142/s0217979219502540 ◽

2019 ◽

Vol 33 (22) ◽

pp. 1950254 ◽

Cited By ~ 2

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.

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Structural, electronic, and magnetic properties of tris(8-hydroxyquinoline)iron(III) molecules and their magnetic coupling with ferromagnetic surface: first-principles study

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/28/17/176004 ◽

2016 ◽

Vol 28 (17) ◽

pp. 176004 ◽

Cited By ~ 2

Author(s):

W Jiang ◽

M Zhou ◽

Z Liu ◽

D Sun ◽

Z V Vardeny ◽

...

Keyword(s):

Magnetic Properties ◽

First Principles ◽

Magnetic Coupling ◽

Electronic And Magnetic Properties ◽

First Principles Study

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New electronic and magnetic properties emerging from adsorption of organized organic layers

Physical Chemistry Chemical Physics ◽

10.1039/b518103h ◽

2006 ◽

Vol 8 (19) ◽

pp. 2217 ◽

Cited By ~ 23

Author(s):

Ron Naaman ◽

Zeev Vager

Keyword(s):

Magnetic Properties ◽

Organic Layers ◽

Electronic And Magnetic Properties

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A Systematic Search for Structures, Stabilities, Electronic and Magnetic Properties of Silicon Doped Silver Clusters: Comparison with Pure Silver Clusters

Zeitschrift für Naturforschung A ◽

10.5560/zna.2012-0117 ◽

2013 ◽

Vol 68 (5) ◽

pp. 327-336

Author(s):

Ya-Ru Zhao ◽

Hai-Rong Zhang ◽

Mei-Guang Zhang ◽

Bao-Bing Zheng ◽

Xiao-Yu Kuang

Keyword(s):

Magnetic Properties ◽

Magnetic Moments ◽

Silver Clusters ◽

Generalized Gradient ◽

Order Difference ◽

Coordination Numbers ◽

Electronic And Magnetic Properties ◽

Lowest Unoccupied Molecular Orbital ◽

Silicon Doped ◽

Homo Lumo

The geometric structures, stabilities, electronic and magnetic properties of silicon doped silver clusters AgnSi (n = 1 - 9) have been systematically investigated by using meta-generalized gradient approximation (meta-GGA) exchange correlation Tao-Perdew-Staroverov-Scuseria (TPSS) functional. Due to the sp3 hybridization, the lowest energy structures of doped clusters favour the threedimensional structure. The silicon atom prefers to be located at the surface of the host silver clusters. The isomers that correspond to high coordination numbers of the Si-Ag bonds are found to be more stable. By analyzing the relative stabilities, the results show that the quadrangular bipyramid Ag4Si structure is the most stable geometry for the AgnSi clusters. Meanwhile, the fragmentation energies, second-order difference of energies, difference of highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO gaps), and total magnetic moments exhibit pronounced even-odd alternations. The largest hardness difference (2:24 eV) exists between the clusters Ag4Si and Ag5, which illustrates that the corresponding Ag4Si cluster has dramatically enhanced chemical stability.

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STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF SMALL TinAl (n=1–8) CLUSTERS

International Journal of Modern Physics C ◽

10.1142/s0129183104006224 ◽

2004 ◽

Vol 15 (06) ◽

pp. 775-782

Author(s):

J. XIANG ◽

X. H. YAN ◽

Y. L. MAO ◽

Y. XIAO ◽

S. H. WEI

Keyword(s):

Magnetic Properties ◽

Density Functional ◽

Magnetic Moments ◽

Aluminum Atom ◽

Energy Difference ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

Ground State Structures ◽

Equilibrium Geometries ◽

Homo Lumo

Equilibrium geometries, stabilities, electronic and magnetic properties of Ti n Al (n=1–8) clusters have been studied by using density-functional theory (DFT). The ground-state structures of Ti n Al clusters have been obtained. The resulting geometries show that the aluminum atom remains on the surface of clusters. The evolution of energy difference and gap (HOMO–LUMO) with size of cluster shows Ti 4 Al cluster to be endowed with special stability. The average magnetic moments and the density of states (DOS) are also presented.

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Electronic and magnetic properties of Fe-doped GaN: first-principle calculations

Zeitschrift für Naturforschung A ◽

10.1515/zna-2020-0211 ◽

2021 ◽

Vol 0 (0) ◽

Author(s):

Adam S. Abdalla ◽

Muhammad Sheraz Khan ◽

Suliman Alameen ◽

Mohamed Hassan Eisa ◽

Osamah Aldaghri

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Magnetic Semiconductor ◽

Magnetic Coupling ◽

First Principle ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

First Principle Calculations ◽

Co Doped

Abstract We have systematically studied the effect of Fe co-doped on electronic and magnetic properties of wurtzite gallium nitride (GaN) based on the framework of density functional theory (DFT). It is found that GaN doped with Fe at Ga site is more stable than that at N-site. We calculate the electronic structure of pure and single Fe doped GaN within GGA and GGA + U method and find that Fe doped GaN is a magnetic semiconductor with the total magnetization of 5μ B . The magnetic coupling between Fe spins in Fe-doped GaN is an antiferromagnetic (AFM) under the super-exchange mechanism.

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