Half-metallic behavior in ruthenium-cyclopentadienyl organometallic sandwich molecules

2019 ◽  
Vol 21 (40) ◽  
pp. 22475-22481 ◽  
Author(s):  
Roghayeh Farzadi ◽  
Hossain Milani Moghaddam
Keyword(s):  
Transport Properties ◽  
Spin Transport ◽  
Gold Electrodes ◽  
Metallic Behavior ◽  
Half Metallic ◽  
One Dimensional

We have theoretically investigated spin transport properties of one-dimensional ruthenium-cyclopentadienyl sandwich molecules, Run(Cp)n+1, between two gold electrodes.

DFT study of structural, elastic, electronic, magnetic, thermal and transport properties of new multifunctional NiVSn half-Heusler for spintronic and thermoelectric applications

2021 ◽  
pp. 2150202
Author(s):  
Y. Bouldiab ◽  
S. terkhi ◽  
Z. Aziz ◽  
F. Bendahma ◽  
M. A. Bennani ◽  
...  
Keyword(s):  
Transport Properties ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Extreme Temperature ◽  
Ferromagnetic State ◽  
Debye Model ◽  
Generalized Gradient ◽  
Metallic Behavior ◽  
Half Metallic ◽  
High Seebeck Coefficient

In this work, the first-principles density functional calculations of the structural, elastic, electronic, magnetic, thermal and thermoelectric properties of NiVSn half-Heusler compound are carried out. The exchange and correlation potential are treated by using Generalized Gradient approximation of Perdew, Burke and Ernzerhof (GGA-PBE), GGA plus Tran–Blaha-modified Becke–Johnson (mBJ-GGA) approach and mBJ-GGA+U where U is the Hubbard on-site Coulomb interaction correction (mBJ-GGA+U). Structural calculations revealed that NiVSn is stable in type 1 structure ferromagnetic state. Elastic properties show that our compound is mechanically stable, ductile and anisotropic. The results of the band structures and density of states display a half metallic behavior of NiVSn with an indirect bandgap of 0.476, 0.508 and 0.845 eV by using GGA-PBE, mBJ-GGA, and mBJ-GGA+U, respectively. The total magnetic moment calculated is integer of 1 [Formula: see text]B confirming a half metallic behavior of NiVSn and follows the well-known Slater–Pauling rule ([Formula: see text]); therefore, the studied compound is suitable for application in spintronic fields. The thermodynamic properties such as bulk modulus, the heat capacity, the Debye temperature, and the thermal expansion coefficient are investigated using quasi-harmonic Debye model (QHDM). The thermal results show that NiVSn can be applied in extreme temperature and pressure conditions. The thermoelectric properties are studied employing the BoltzTrap code. The calculated transport properties are very interesting for the spin-down channel with high electrical conductivity, high Seebeck coefficient, and figure of merit value approaching unity. As a result, the half-Heusler alloy NiVSn is a promoter for conventional thermoelectric materials.

scholarly journals Spin transport properties of triarylamine-based nanowires

2014 ◽  
Vol 50 (50) ◽  
pp. 6626-6629 ◽  
Author(s):  
Sandip Bhattacharya ◽  
Akinlolu Akande ◽  
Stefano Sanvito
Keyword(s):  
Transport Properties ◽  
Spin Transport ◽  
Hole Transport ◽  
Light Irradiation ◽  
One Dimensional

Triarylamine-derivatives can self-assemble upon light irradiation in one-dimensional nanowires with remarkable hole transport properties. Here we present the spin transport properties of these nanowires evaluated from a rigorous multiscale procedure.

scholarly journals Insight into metallic behavior in epitaxial half-metallic NiCo2O4 films

RSC Advances ◽  
2017 ◽  
Vol 7 (57) ◽  
pp. 36026-36033 ◽  
Author(s):  
Kaiqi Zhang ◽  
Congmian Zhen ◽  
Wengang Wei ◽  
Wenzhe Guo ◽  
Guide Tang ◽  
...  
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Cation Distribution ◽  
Optoelectronic Materials ◽  
Metallic Behavior ◽  
Half Metallic ◽  
Practical Applications ◽  
Electronic Transport Properties ◽  
Insight Into

Understanding the cation distribution and electronic transport properties of half-metallic NiCo2O4 (NCO) films is crucial to advancing their practical applications in optoelectronic materials.

scholarly journals Spin Transport Properties of One-Dimensional Benzene Ligand Organobimetallic Sandwich Molecular Wires

ACS Omega ◽  
2020 ◽  
Vol 5 (10) ◽  
pp. 5534-5539
Author(s):  
Keyu Lu ◽  
Weicheng Gao ◽  
Mingxia Xu ◽  
Yi Sun ◽  
Jie Li ◽  
...  
Keyword(s):  
Transport Properties ◽  
Spin Transport ◽  
Molecular Wires ◽  
One Dimensional
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