Magnetic ordering in Ni-rich NiMn alloys around the multicritical point: Experiment and theory

Pal, Partha Sarathi; Banerjee, Rabin; Banerjee, Radheshyam; Mookerjee, Abhijit; Kaphle, Gopi Chandra; Sanyal, Biplab; Hellsvik, Johan; Eriksson, Olle; Mitra, Partha; Majumdar, Amit; Nigam, A. K.

doi:10.1103/physrevb.85.174405

Cited by 13 publications

(14 citation statements)

References 30 publications

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“…During the process of desulfurization of crude oil in refineries we may used MoS 2 and WS 2 are as catalysts (Arslan et al, 2004). Many works have been previously performed on ordered binary alloys (Pandey et al, 2014;Poudel & Kaphle, 2016), ternary alloys (Lamichhane et al, 2014), disorderedalloys Pal et al, 2012;Kaphle et al, 2016) and the cubic perovskites using Tight Binding Linear Muffin-tin Orbitals Atomic Sphere Approximations (TB-LMTO-ASA). In this communication, we are going to explore the structural and electronic properties in Mo and W based dichalcogenides in bulk state using TB-LMTO-ASA approach.…”

Section: Introductionmentioning

confidence: 99%

STRUCTURAL AND ELECTRONIC PROPERTIES OF TRANSITION METAL DI-CHALCOGENIDES (MX2) M=(Mo, W) AND X=(S, Se) IN BULK STATE: A FIRST-PRINCIPLES STUDY

Sedhain

Kaphle

2017

J. Inst. Sci. Tech.

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Transition metal di-chalcogenides (MX 2 ) M=(Mo, W) and X=(S, Se) in bulk state are of great interest due to their diverse applications in the field of modern technology as well as to understand the fundamental aspect of Physics. We performed structural and electronic properties of selected systems using density functional theory implemented in Tight Binding Linear Muffin-tin Orbital (TBLMTO) approach with subsequent refinement. The structural optimization is performed through energy minimization process and lattice parameters of optimized structures for MoS 2, MoSe 2, WS 2 and WSe 2 are found to be 3.20Å, 3.34Å, 3.27Å and 3.34Å respectively, which are within the error bar less than 5% with experimental values. The band gaps for all TMDCs are found to be of indirect types with semiconducting behaviours. The values of band gap of MoS 2, MoSe 2, WS 2 and WSe 2 in bulk state are found to be 1.16eV, 108eV, 1.50eV and 1.29eV respectively which are comparable with experimental and previously calculated data. Due to the symmetric nature of up spin and down spin channels of Density of States (DOS) all the systems selected are found to be non magnetic. However it fully supports the results obtained from band structure calculations. The potential and charge distributions plots support the results. The charge density plots reveals the covalent nature of bond in (100) plane. However (110) plane shows mixed types of bonding.

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Section: Introductionmentioning

confidence: 99%

STRUCTURAL AND ELECTRONIC PROPERTIES OF TRANSITION METAL DI-CHALCOGENIDES (MX2) M=(Mo, W) AND X=(S, Se) IN BULK STATE: A FIRST-PRINCIPLES STUDY

Sedhain

Kaphle

2017

J. Inst. Sci. Tech.

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“…The main purpose of present study is to go more insight into the band structure and DOS and to find out the origin of magnetic moment. In our previous communication we have performed electronic and magnetic properties of binary and ternary alloys in their ordered (Pandey et al, 2014;Dahal et al, 2015;Lamichhane et al, 2016) as well as disordered (Pal et al, 2012;Kaphle et al, 2012;Kaphle et al, 2015) structures including perovskite (Lamichhane et al, 2014) indicating that TBLMTO approach is one of the effective model for the electronic structure problems. The other aim of present study is to use this approach for the analysis of electronic and magnetic behavior of full-Hustler alloy.…”

Section: Introductionmentioning

confidence: 99%

Electronic and Magnetic Properties of Half Metallic Heusler Alloy Co2MnSi: A First-Principles Study

Sharma

Kaphle

2017

J. Nep. Pnys. Soc.

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Heusler alloys have been of great interest because of their application in the field of modern technological applications. Electronic and magnetic properties of Co, Mn, Si and the Heusler alloy Co 2 MnSi have been studied using Density functional theory based Tight Binding Linear Muffin Tin Orbital with Atomic Sphere Approximation (TB-LMTO-ASA) approach. From the calculation lattice parameter of optimized structure of Co, Mn, Si and Co 2 MnSi are found to be 2.52Å, 3.49Å, 5.50Å, 5.53Å respectively. Band structure calculations show that Co and Mn are metallic, Si as semi-conducting while the Heusler alloy Co 2 MnSi as half-metallic in nature with band gap 0.29eV. The charge density plot indicates major bonds in Co 2 MnSi are ionic in nature. Magnetic property has been studied using the density of states (DOS), indicating that Co and Co 2 MnSi are magnetic with magnetic moments 2.85µ B and 4.91µ B respectively. The contribution of orbital in band structure, DOS and magnetic moments are due to d-orbital of Co and Mn and little from s and porbital of Si in Co 2 MnSi alloy.

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“…The main purpose of present study is to go more insight into the band structure and DOS and to find out the origin of magnetic moment. In our previous communication we have performed electronic and magnetic properties of binary and ternary alloys in their ordered [8,9,10 ] as well as disordered [11,12,13] structures including perovskite [14] indicating that TBLMTO approach, one of the effective model for the electronic structure problems. The other aim of present study to use this approach for the analysis of electronic and magnetic behavior of full-Hustler alloy.…”

Section: Introductionmentioning

confidence: 99%

Electronic and Magnetic Properties of Half Metallic Heusler Alloy Co2mnsi: A First-Principles Study

Sharma

Kaphle

2017

Himalayan Physics

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Magnetic ordering in Ni-rich NiMn alloys around the multicritical point: Experiment and theory

Cited by 13 publications

References 30 publications

STRUCTURAL AND ELECTRONIC PROPERTIES OF TRANSITION METAL DI-CHALCOGENIDES (MX2) M=(Mo, W) AND X=(S, Se) IN BULK STATE: A FIRST-PRINCIPLES STUDY

STRUCTURAL AND ELECTRONIC PROPERTIES OF TRANSITION METAL DI-CHALCOGENIDES (MX2) M=(Mo, W) AND X=(S, Se) IN BULK STATE: A FIRST-PRINCIPLES STUDY

Electronic and Magnetic Properties of Half Metallic Heusler Alloy Co2MnSi: A First-Principles Study

Electronic and Magnetic Properties of Half Metallic Heusler Alloy Co2mnsi: A First-Principles Study

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