First-principles prediction of half-metallic ferromagnetism in five transition-metal chalcogenides: The case of rocksalt structure

2012 ◽  
Vol 111 (11) ◽  
pp. 113703 ◽  
Author(s):  
G. Y. Gao ◽  
Kai-Lun Yao
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Metal Chalcogenides ◽  
Half Metallic ◽  
Rocksalt Structure ◽  
Transition Metal Chalcogenides ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

First principles studies on electronic and contact properties of Single layer 2H-MoS2/1T'-MX2 heterojunctions

2022 ◽  
Author(s):  
Jiao Yu ◽  
Caijuan Xia ◽  
Zhengyang Hu ◽  
jianping Sun ◽  
Xiaopeng Hao ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Field Effect ◽  
Field Effect Transistors ◽  
Single Layer ◽  
Metal Chalcogenides ◽  
Two Dimensional ◽  
Transition Metal Chalcogenides

With in-plane heterojunction contacts between semiconducting 2H phase (as channel) and the metallic 1T' phase (as electrode), the two-dimensional (2D) transition metal chalcogenides (TMDs) field-effect transistors (FETs) have received much...

scholarly journals Modeling the Ternary Chalcogenide Na2MoSe4 from First-Principles

2020 ◽  
Author(s):  
Etienne Palos ◽  
Armando Reyes-Serrato ◽  
Gabriel Alonso-Nuñez ◽  
J. Guerrero Sánchez
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Inorganic Compounds ◽  
Chemical Properties ◽  
Relativistic Effects ◽  
Equilibrium Structure ◽  
Inorganic Materials ◽  
Metal Chalcogenides ◽  
Energy Storage Devices ◽  
Transition Metal Chalcogenides

In the ongoing pursuit of inorganic compounds suitable for solid-state devices, transition metal chalcogenides have received heightened attention due to their physical and chemical properties. Recently, alkali-ion transition metal chalcogenides have been explored as promising candidates to be applied in optoelectronics, photovoltaics and energy storage devices. In this work, we present a comprehensive theoretical study of sodium molybdenum selenide (Na<sub>2</sub>MoSe<sub>4</sub>). First-principles computations were performed on a set of hypothetical crystal structures to determine the ground state and electronic properties of Na<sub>2</sub>MoSe<sub>4</sub>. We find that the equilibrium structure of Na<sub>2</sub>MoSe<sub>4</sub> is a simple orthorhombic (<i>oP</i>) lattice, with space group Pnma, as evidenced by thermodynamics. Electronic structure computations reveal that three phases are semiconducting, while one (<i>cF</i>) is metallic. Relativistic effects and Coulomb interaction of localized electrons were assessed for the <i>oP</i> phase, and found to have a negligible influence on the band strucutre. Finally, meta-GGA computations were performed to model the band structure of primitive orthorhombic Na<sub>2</sub>MoSe<sub>4</sub> at a predictive level. We employ the Tran-Blaha modified Becke-Johnson potential to demonstrate that <i>oP</i> Na2MoSe4 is a semiconductor with a direct bandgap of 0.53 eV at the <b>Γ</b> point. Our results provide a foundation for future studies concerned with the modeling of inorganic and hybrid organic-inorganic materials chemically analogous to Na<sub>2</sub>MoSe<sub>4</sub>.<br>

scholarly journals Pressure dependent half-metallic ferromagnetism in inverse Heusler alloy Fe2CoAl: a DFT+U calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (73) ◽  
pp. 44633-44640
Author(s):  
D. P. Rai ◽  
Lalrinkima ◽  
Lalhriatzuala ◽  
L. A. Fomin ◽  
I. V. Malikov ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Curie Temperature ◽  
First Principles ◽  
Heusler Alloy ◽  
Computational Method ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Full Heusler ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

We report the electronic and magnetic properties along with the Curie temperature (TC) of the inverse full Heusler alloy (HA) Fe2CoAl obtained using the first-principles computational method.

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