The electronic structures and magnetic properties of the vanadates M(pyrazine)V4O10 [I, M=Co; II, M=Zn] studied by first-principles calculations

2009 ◽  
Vol 404 (12-13) ◽  
pp. 1729-1732 ◽  
Author(s):  
H.J. Xu ◽  
Z.L. Wang ◽  
K.L. Yao
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations

Electronic structures and magnetic properties of (La1-xMx)(Ag1-yVy)SO from first principles calculations (M= Sr, Ba)

2019 ◽  
Vol 295 ◽  
pp. 32-37
Author(s):  
Long Lin ◽  
Linghao Zhu ◽  
Hualong Tao ◽  
Jingtao Huang ◽  
Pengtao Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations

Tunable band gap and magnetism of the two-dimensional nickel hydroxide

RSC Advances ◽  
2015 ◽  
Vol 5 (94) ◽  
pp. 77154-77158 ◽  
Author(s):  
Zhen-Kun Tang ◽  
Wei-Wei Liu ◽  
Deng-Yu Zhang ◽  
Woon-Ming Lau ◽  
Li-Min Liu
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
Nickel Hydroxide ◽  
First Principles ◽  
Electronic Structures ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Tunable Band Gap

The electronic structures and magnetic properties of two dimensional (2D) hexagonal Ni(OH)2 are explored based on first-principles calculations.

First-principles investigation of possible martensitic transformation and magnetic properties of Heusler-type Pt2-xMn1+xIn alloys

2015 ◽  
Vol 08 (06) ◽  
pp. 1550064 ◽  
Author(s):  
Lin Feng ◽  
Wenxing Zhang ◽  
Enke Liu ◽  
Wenhong Wang ◽  
Guangheng Wu
Keyword(s):  
Magnetic Properties ◽  
Phase Transformation ◽  
Electronic Structure ◽  
Martensitic Transformation ◽  
Phase Stability ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Magnetic Structures

The phase stability, electronic structure and magnetism of Pt 2-x Mn 1+x In (x = 0, 0.25, 0.5, 0.75, 1) alloys are studied by first-principles calculations. The possible magnetic martensitic transformation in this series has been investigated. For all the five compounds, the energy minimums occur around c/a = 1.30, and the energy differences between the austenitic and martensitic phases are large enough to overcome the resistance of phase transformation. By comparing the electronic structures of austenitic and martensitic phases, we can find that the phase stability is enhanced by the martensitic transformation. The magnetic structures of the austenitic and martensitic phases are also discussed.

Origin of the half-metallic band-gap in newly designed quaternary Heusler compounds ZrVTiZ (Z = Al, Ga)

RSC Advances ◽  
2016 ◽  
Vol 6 (62) ◽  
pp. 57041-57047 ◽  
Author(s):  
Xiaotian Wang ◽  
Zhenxiang Cheng ◽  
Jianli Wang ◽  
Liying Wang ◽  
Zheyin Yu ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
First Principles ◽  
Electronic Structures ◽  
Heusler Compounds ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Work First

In this work, first-principles calculations have been used to investigate the electronic structures, magnetic properties, and half-metallic nature of the newly designed quaternary Heusler compounds ZrVTiAl and ZrVTiGa.

Electronic Structures and Magnetic Properties in Ti-Doped ZnO

2013 ◽  
Vol 721 ◽  
pp. 308-311 ◽  
Author(s):  
Yi Fei Chen ◽  
Qing Gong Song ◽  
Rao Li
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
First Principles Calculations ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Weak Ferromagnet ◽  
Ferromagnetic Ground State ◽  
Doped Zno

Using first-principles calculations based on density functional theory, we investigated systematically the electronic structures and magnetic properties of Ti-doped ZnO. The results indicate that Ti doped ZnO prefers the ferromagnetic ground state and shows a metallic behavior. We found that Ti-doped ZnO is a weak ferromagnet and FM exchange interaction is short-ranged. In addition, it has been found that Ti atoms have a tendency of cluster together around O atoms.

scholarly journals 3d transition metal doping-induced electronic structures and magnetism in 1T-HfSe2 monolayers

RSC Advances ◽  
2017 ◽  
Vol 7 (83) ◽  
pp. 52747-52754 ◽  
Author(s):  
Xu Zhao ◽  
Congxia Yang ◽  
Tianxing Wang ◽  
Xu Ma ◽  
Shuyi Wei ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
First Principles ◽  
Electronic Structures ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Metal Doping ◽  
Electronic And Magnetic Properties

By performing first-principles calculations, we explore the structural, electronic and magnetic properties of 3d transition metal (TM) atom-doped 1T-HfSe2 monolayers.

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