First principles theoretical study of complex magnetic order in transition-metal nanowires

2010 ◽  
Vol 247 (10) ◽  
pp. 2610-2620 ◽  
Author(s):  
M. Saubanère ◽  
M. Tanveer ◽  
P. Ruiz-Díaz ◽  
G. M. Pastor
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Magnetic Order ◽  
Theoretical Study ◽  
Metal Nanowires

scholarly journals Theoretical study of the substitutional solute effect on the interstitial carbon in nickel-based alloy

RSC Advances ◽  
2017 ◽  
Vol 7 (33) ◽  
pp. 20567-20573 ◽  
Author(s):  
Xun Zhang ◽  
Cui-Lan Ren ◽  
Han Han ◽  
Xiang-Xi Ye ◽  
Eugenia Kuo ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Theoretical Study ◽  
Interstitial Carbon ◽  
Substitutional Solute ◽  
Nickel Based Alloy

The carbon binding in nickel-based alloy with 3d, 4d and 5d transition metal solutes are investigated by using first-principles methods.

scholarly journals Magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers

2021 ◽  
Vol 5 (1) ◽  
Author(s):  
Sabyasachi Tiwari ◽  
Maarten L. Van de Put ◽  
Bart Sorée ◽  
William G. Vandenberghe
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Room Temperature ◽  
Magnetic Order ◽  
Transition Metal Dichalcogenide ◽  
First Principles Calculations ◽  
Out Of Plane ◽  
Atomic Substitution ◽  
Mn Doped ◽  
Ordered State

AbstractUsing first-principles calculations, we investigate the magnetic order in two-dimensional (2D) transition-metal-dichalcogenide (TMD) monolayers: MoS2, MoSe2, MoTe2, WSe2, and WS2 substitutionally doped with period four transition-metals (Ti, V, Cr, Mn, Fe, Co, Ni). We uncover five distinct magnetically ordered states among the 35 distinct TMD-dopant pairs: the non-magnetic (NM), the ferromagnetic with out-of-plane spin polarization (Z FM), the out-of-plane polarized clustered FMs (clustered Z FM), the in-plane polarized FMs (X–Y FM), and the anti-ferromagnetic (AFM) state. Ni and Ti dopants result in an NM state for all considered TMDs, while Cr dopants result in an anti-ferromagnetically ordered state for all the TMDs. Most remarkably, we find that Fe, Mn, Co, and V result in an FM ordered state for all the TMDs, except for MoTe2. Finally, we show that V-doped MoSe2 and WSe2, and Mn-doped MoS2, are the most suitable candidates for realizing a room-temperature FM at a 16–18% atomic substitution.

Magnetic, Optical and Conduction Properties of Transition Metal Nanowires

2013 ◽  
Vol 3 (4) ◽  
pp. 441-450
Author(s):  
Y. Zhang ◽  
C. Taft ◽  
X. Zhang ◽  
Hui Li
Keyword(s):  
Transition Metal ◽  
Metal Nanowires ◽  
Conduction Properties

scholarly journals Correction: Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag2S: a first-principles study

2021 ◽  
Author(s):  
Ho Ngoc Nam ◽  
Ryo Yamada ◽  
Haruki Okumura ◽  
Tien Quang Nguyen ◽  
Katsuhiro Suzuki ◽  
...  
Keyword(s):  
Transition Metal ◽  
Transport Properties ◽  
Thermoelectric Material ◽  
First Principles ◽  
Defect Formation ◽  
Chem Phys ◽  
Intrinsic Defect ◽  
Transition Metal Doping ◽  
Metal Doping ◽  
First Principles Study

Correction for ‘Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag2S: a first-principles study’ by Ho Ngoc Nam et al., Phys. Chem. Chem. Phys., 2021, DOI: 10.1039/d0cp06624a.

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