Robustness in ferromagnetic phase stability, half‐metallic behavior and transport properties of cobalt‐based full‐Heuslers compounds: A first principles approach

2020 ◽  
Author(s):  
Shakeel Ahmad Sofi ◽  
Dinesh C. Gupta
Keyword(s):  
Transport Properties ◽  
Phase Stability ◽  
First Principles ◽  
Ferromagnetic Phase ◽  
Metallic Behavior ◽  
Half Metallic

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 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.

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.

FIRST-PRINCIPLES STUDY OF THE EFFECTS OF THE OXYGEN VACANCY ON ELECTRONIC STRUCTURE AND FERROMAGNETISM OF Sn2 Co2O8-δ

2010 ◽  
Vol 24 (14) ◽  
pp. 2229-2235
Author(s):  
KAIHUA HE ◽  
GUANG ZHENG ◽  
HANLIE HONG ◽  
MIAO WAN ◽  
GUANGFU JI
Keyword(s):  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Magnetic Moment ◽  
First Principles ◽  
Magnetic Moments ◽  
Generalized Gradient ◽  
Spin Magnetic Moment ◽  
Metallic Behavior ◽  
Half Metallic ◽  
Single Oxygen

The electronic structure and ferromagnetism of Sn 2 Co 2 O 8 and Sn 2 Co 2 O 7 have been investigated based on the first-principles plane-wave pseudopotential method within the generalized gradient approximation. The calculated results reveal that the oxygen vacancy plays an important role in the electronic structure and ferromagnetism. The Sn 2 Co 2 O 8 shows half-metallic behavior, but by introducing single oxygen vacancy, the half-metallic transits to metallic behavior. At the same time, the spin magnetic moment of every Co atom and the total magnetic moment change greatly. For Sn 2 Co 2 O 8 and Sn 2 Co 2 O 7, the total spin magnetic moments are 1.99 and 3.49 uB, respectively.

scholarly journals C-2p Spin-Polarizations along with Two Mechanisms in Extended Carbon Multilayers: Insight from First Principles

2020 ◽  
Vol 5 (3) ◽  
pp. 48
Author(s):  
Samir F. Matar
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Magnetic Charge ◽  
The Other ◽  
Single Atom ◽  
Total Density ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Half Metallic ◽  
Total Density Of States

From density functional theory investigations helped with crystal chemistry rationale, single-atom C, embedded in layered hexagonal CC’n (n = 6, 12 and 18) networks, is stable in a magnetic state with M(C) = 2 μB. The examined compositions, all inscribed within the P6/mmm space group are characterized as increasingly cohesive with n, figuring mono-, bi- and tri-layered honeycomb-like C’6 networks respectively. The spin projected total density of states shows a closely half-metallic behavior with a gap at minority spins (↓) and metallic majority spins (↑). Such results together with the large C-C intersite separation and the integer 2 μB magnetization, let us propose an intra-band mechanism of magnetic moment onset on carbon 2p states. Support is provided from complementary calculations assuming a C2C’12 structure with planar 2C with d(C-C) = 2.46 Å resulting into a lowering of the magnetization down to the 0.985 μB/C atom and a ferromagnetic order arising from interband spin polarization on C where one nonbonding spin polarizes whereas the other is involved with the bonding with the other carbon. Illustration of proofs is provided with the magnetic charge density projected onto the different atoms, showing its prevalence around C, contrary to the C’n (C’6 layers), as well as electron localization function ELF.

First-principles investigations of the half-metallic ferromagnetic LaCoTiIn equiatomic quaternary Heusler alloy for spintronics

2021 ◽  
Author(s):  
V. Aravindan ◽  
A. K. Rajarajan ◽  
V. Vijayanarayanan ◽  
M. Mahendran
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Magnetic Moment ◽  
First Principles ◽  
Heusler Alloy ◽  
Great Influence ◽  
Total Spin ◽  
Spin Magnetic Moment ◽  
Metallic Behavior ◽  
Half Metallic

We have evaluated the structural and mechanical stability, electronic structure, total spin magnetic moment, and Curie temperature of LaCoTiIn Equiatomic Quaternary Heusler Alloy (EQHA) using first-principles studies. The Generalized Gradient Approximation (GGA) and GGA+U schemes have been used as exchange-correlation functional for the above calculations. From the ground state calculation, LaCoTiIn EQHA with a Type-III structure in the ferromagnetic (FM) state is found to be stable. The electronic structure of LaCoTiIn EQHA depicts half-metallic behavior which has metallic overlap in the spin up ([Formula: see text] channel and a semiconductor band gap in the other channel. The spin–orbit coupling of LaCoTiIn has a great influence on the band gap of the material. The computed band gap values for the spin down ([Formula: see text] channel are 0.480 eV and 0.606 eV by using the GGA and GGA+U schemes. The total spin magnetic moment is 1 [Formula: see text], according to the Slater–Pauling rule, [Formula: see text] = ([Formula: see text] - 18) [Formula: see text]. These results obtained can be used as a valuable reference for future research, or they will be used to further motivate the experimental synthesis of the corresponding alloy.

First-principles calculations of electronic, magnetic and optical properties of HoN doped with TM (Ti, V, Cr, Mn, Co and Ni)

2018 ◽  
Vol 32 (05) ◽  
pp. 1850048
Author(s):  
M. Rouchdi ◽  
E. Salmani ◽  
M. Dehmani ◽  
H. Ez-Zahraouy ◽  
N. Hassanain ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Magnetic Semiconductors ◽  
Dilute Magnetic Semiconductors ◽  
Magnetic Impurities ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Metallic Behavior ◽  
Half Metallic ◽  
Good Agreement

Using the first-principles calculations within the Korringa–Kohn–Rostoker (KKR) method combined with the coherent potential approximation (CPA), the structural, optical and magnetic properties of rare-earth nitride Ho[Formula: see text]TM[Formula: see text]N doped with transition metal (TM) atoms (Ti, V, Cr, Mn, Co and Ni) are investigated as a function the generalized gradient approximation and self-interaction correction (GGA–SIC) approximation. The optical properties are studied in detail by using ab-initio calculations. Using GGA–SIC we have showed that the bandgap value is in good agreement with the experimental value. Using GGA–SIC approximation for HoN, we have obtained a bandgap of 0.9 eV. Some of the dilute magnetic semiconductors (DMS) like Ho[Formula: see text]TM[Formula: see text]N under study exhibit a half-metallic behavior, which makes them suitable for spintronic applications. Moreover, the optical absorption spectra confirm the ferromagnetic stability based on the charge state of magnetic impurities.

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