Correlations between Chemical Bonding and Magnetic Exchange Interactions: Synthesis, Crystal Structures, and Magnetic Properties of the New Family RE2AlGe2(RE = Tb–Tm, Lu)

2013 ◽  
Vol 52 (9) ◽  
pp. 5307-5315 ◽  
Author(s):  
Jiliang Zhang ◽  
Svilen Bobev
Keyword(s):  
Magnetic Properties ◽  
Crystal Structures ◽  
Chemical Bonding ◽  
Exchange Interactions ◽  
Magnetic Exchange ◽  
New Family

Halogen-bonding in a new family of tris(haloanilato)metallate(iii) magnetic molecular building blocks

2014 ◽  
Vol 43 (19) ◽  
pp. 7006-7019 ◽  
Author(s):  
Matteo Atzori ◽  
Flavia Artizzu ◽  
Elisa Sessini ◽  
Luciano Marchiò ◽  
Danilo Loche ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations ◽  
Crystal Structures ◽  
General Formula ◽  
Halogen Bonding ◽  
Building Blocks ◽  
New Family ◽  
Molecular Building Blocks

Here we report on new tris(haloanilato)metallate(iii) complexes with general formula [M(X2An)3]3−, their crystal structures, DFT calculations and magnetic properties.

Ab-initio modeling of Fe-Mn based alloys and nanoclusters

2011 ◽  
Vol 1296 ◽  
Author(s):  
Peter Entel ◽  
Denis Comtesse ◽  
Heike C. Herper ◽  
Markus E. Gruner ◽  
Mario Siewert ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Finite Temperature ◽  
Large Scale ◽  
Exchange Interactions ◽  
The Novel ◽  
Magnetic Exchange ◽  
Simulation Tools ◽  
Transition Metal Alloys ◽  
Structural And Magnetic Properties

ABSTRACTNew methods in steel design and basic understanding of the novel materials require large scale ab initio calculations of ground state and finite temperature properties of transition metal alloys. In this contribution we present ab initio modeling of the structural and magnetic properties of XYZ compounds and alloys where X, Y = Mn, Fe, Co Ni and Z = C, Si with emphasis on the Fe-Mn steels. The optimization of structural and magnetic properties is performed by using different simulation tools. In particular, the finite-temperature magnetic properties are simulated using a Heisenberg model with magnetic exchange interactions from first-principles calculations. Part of the calculations are extended to the nanoparticle range showing how ferromagnetic and antiferromagnetic trends influence the nucleation, morphologies and growth of Fe-Mn-based nanoparticles.

A new family of multinuclear mixed-ligand copper(II) clusters: Crystal structures, magnetic properties and catecholase-like activity

2016 ◽  
Vol 453 ◽  
pp. 104-114 ◽  
Author(s):  
Sergiu Calancea ◽  
Samira G. Reis ◽  
Guilherme P. Guedes ◽  
Rafael A. Allão Cassaro ◽  
Felipe Semaan ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Crystal Structures ◽  
Mixed Ligand ◽  
New Family

Synthesis, Crystal Structures, and Magnetic Properties of a New Family of Heterometallic Cyanide-Bridged FeIII2MII2(M = Mn, Ni, and Co) Square Complexes

2011 ◽  
Vol 50 (13) ◽  
pp. 6250-6262 ◽  
Author(s):  
Emilio Pardo ◽  
Michel Verdaguer ◽  
Patrick Herson ◽  
Helene Rousselière ◽  
Joan Cano ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Crystal Structures ◽  
New Family
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