Ab initiostudy of hydrogen insertion in ultrathin transition metal doped V films: Structural and electronic properties

Abstract A spin density functional calculations of structural and electronic properties of LiMnO2 doped with several transition metals (Sc, V and Tc) are reported. The physical properties of LiMnO2 material are sensitive with the transition-metal dopants. Transition metal dopants enhance the lattice parameters and volumes, thus increasing the Li diffusion channel. The computations underscore that d orbitals of transition metals are located around the Fermi level. V doping in LiMnO2 demonstrates the enhancement in the electronic conductivity due to the volumetric expansion. Finally, these results deliver a valuable information for the transition-metal doped LiMnO2 cathode materials to improve the performance of lithium batteries.

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Effect of strain on the structural and electronic properties of transition metal-doped arsenene nanoribbons: An ab-initio approach

Pramana ◽

10.1007/s12043-019-1808-1 ◽

2019 ◽

Vol 93 (3) ◽

Cited By ~ 1

Author(s):

Satyendra Singh Chauhan ◽

Shobhna Ferwani ◽

Pankaj Srivastava

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Electronic Properties ◽

Structural And Electronic Properties ◽

Ab Initio Approach ◽

Metal Doped

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First-principle investigations of structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides

Materials Science-Poland ◽

10.1515/msp-2015-0033 ◽

2015 ◽

Vol 33 (2) ◽

pp. 251-258

Author(s):

Bendouma Doumi ◽

Allel Mokaddem ◽

Mustapha Ishak-Boushaki ◽

Miloud Boutaleb ◽

Abdelkader Tadjer

Keyword(s):

Transition Metal ◽

Electronic Properties ◽

Density Functional ◽

First Principle ◽

Generalized Gradient ◽

Metallic Behavior ◽

Plane Wave Method ◽

Structural And Electronic Properties ◽

The Difference ◽

Metal Aluminides

AbstractIn the present work, we have investigated the structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides in the B2 structure, using first-principle calculations of the density functional theory (DFT) based on the linearized augmented plane wave method (FP-LAPW) as implemented in the WIEN2k code, in which the energy of exchange and correlation are treated by the generalized gradient approximation (GGA), proposed in 1996 by Perdew, Burke and Ernzerhof (PBE). The ground state properties have been calculated and compared with other calculations, and the electronic structures of all FeAl, CoAl, and NiAl compounds exhibited a metallic behavior. It was depicted that the density of states is characterized by the large hybridization between the s-p (Al) and 3d (Fe, Co, and Ni) states, which creates the pseudogap in the region of anti-bonding states. Moreover, the band structures of FeAl, CoAl, and NiAl are similar to each other and the difference between them is in the energy level of each band relative to the Fermi level.

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

Journal of Institute of Science and Technology ◽

10.3126/jist.v22i1.17738 ◽

2017 ◽

Vol 22 (1) ◽

pp. 41-50

Author(s):

Ram Prasad Sedhain ◽

Gopi Chandra Kaphle

Keyword(s):

Transition Metal ◽

Electronic Properties ◽

Density Functional ◽

Tight Binding ◽

Calculated Data ◽

Modern Technology ◽

Fundamental Aspect ◽

Bulk State ◽

Error Bar ◽

Structural And Electronic Properties

Transition metal di-chalcogenides (MX2) 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 MoS2, MoSe2, WS2 and WSe2 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 MoS2, MoSe2, WS2 and WSe2 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.Journal of Institute of Science and TechnologyVolume 22, Issue 1, July 2017, page: 41-50

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Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional Theory

East European Journal of Physics ◽

10.26565/2312-4334-2021-1-12 ◽

2021 ◽

Keyword(s):

Transition Metal ◽

Band Structure ◽

Electronic Properties ◽

Density Of States ◽

Density Functional ◽

Transition Metal Dichalcogenides ◽

Energy Band Structure ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Metal Dichalcogenides

In the present work, we have studied intercalated Transition Metal Dichalcogenides (TMDC) MTiS2 compounds (M = Cr, Mn, Fe) by Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA). We have computed the structural and electronic properties by using first principle method in QUANTUM ESPRESSO computational code with an ultra-soft pseudopotential. A guest 3d transition metal M (viz; Cr, Mn, Fe) can be easily intercalated in pure transition metal dichalcogenides compound like TiS2. In the present work, the structural optimization, electronic properties like the energy band structure, density of states (DoS), partial or projected density of states (PDoS) and total density of states (TDoS) are reported. The energy band structure of MTiS2 compound has been found overlapping energy bands in the Fermi region. We conclude that the TiS2 intercalated compound has a small band gap while the doped compound with guest 3d-atom has metallic behavior as shown form its overlapped band structure.

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Prediction of the structural and electronic properties of MoxTi1−xS2 monolayers via first principle simulations

Nanomaterials and Nanotechnology ◽

10.1177/1847980420955093 ◽

2020 ◽

Vol 10 ◽

pp. 184798042095509

Author(s):

Ankit Kumar Verma ◽

Federico Raffone ◽

Giancarlo Cicero

Keyword(s):

Transition Metal ◽

Electronic Properties ◽

Transition Metal Dichalcogenides ◽

Stable Phase ◽

Two Dimensional ◽

Electron Hole ◽

Effective Electron ◽

Wide Range ◽

Structural And Electronic Properties ◽

Metal Dichalcogenides

Two-dimensional transition metal dichalcogenides have gained great attention because of their peculiar physical properties that make them interesting for a wide range of applications. Lately, alloying between different transition metal dichalcogenides has been proposed as an approach to control two-dimensional phase stability and to obtain compounds with tailored characteristics. In this theoretical study, we predict the phase diagram and the electronic properties of Mo xTi1− xS2 at varying stoichiometry and show how the material is metallic, when titanium is the predominant species, while it behaves as a p-doped semiconductor, when approaching pure MoS2 composition. Correspondingly, the thermodynamically most stable phase switches from the tetragonal to the hexagonal one. Further, we present an example which shows how the proposed alloys can be used to obtain new vertical two-dimensional heterostructures achieving effective electron/hole separation.

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