A joint experimental and theoretical study on structural, electronic, and magnetic properties of MnGen− (n = 3–14) clusters

2021 ◽  
Vol 154 (20) ◽  
pp. 204302
Author(s):  
Yi-Wei Fan ◽  
Xiang-Yu Kong ◽  
Li-Juan Zhao ◽  
Huai-Qian Wang ◽  
Hui-Fang Li ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Theoretical Study ◽  
Electronic And Magnetic Properties

scholarly journals Magnetic anisotropy in trigonal planar Fe(ii) bis(trimethylsilyl)amido complexes of the type [Fe{N(SiMe3)2}2L]—experiment and theory

2019 ◽  
Vol 48 (41) ◽  
pp. 15699-15712 ◽  
Author(s):  
Tilmann Bodenstein ◽  
Andreas Eichhöfer
Keyword(s):  
Magnetic Properties ◽  
Magnetic Anisotropy ◽  
Theoretical Study ◽  
Neutral Ligand ◽  
Amido Complexes ◽  
Electronic And Magnetic Properties

The paper presents a combined experimental and theoretical study of the influence of the type of neutral ligand L on the electronic and magnetic properties of trigonal planar iron(ii) bis(trimethylsilyl)amido complexes [Fe(N(SiMe3)2L].

Stability, Electronic and Magnetic Properties of Ca3Ru2O7

2011 ◽  
Vol 217-218 ◽  
pp. 924-929
Author(s):  
Jin Hong Xue ◽  
Jing Chao Chen ◽  
Jie Yu ◽  
Jing Feng ◽  
Yong Pan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Cohesive Energy ◽  
Density Functional ◽  
Theoretical Study ◽  
Magnetic Moments ◽  
Covalent Bonds ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
The Stability

Ca3Ru2O7 is new tpye of thermoelectric materials.A theoretical study is presented for the stability, electronic and magnetic properties of three phases of this new thermoelectric materials in the framework of density functional theory (DFT). The calculated cohesive energy is -7.94eV/unit. AFM2 are less stable than other pahses. Electronic calculations indicate that Ca3Ru2O7 is metallic in nature. The covalent bonds in these structures are due to orbital overlap between p bands of O and d bands of Ru, and DOS at Fermi level are dominated by d bands of Ru. FM phase have obvious magnetic moments.

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