Computational modelling of inorganic solids

Moore, Elaine

doi:10.1039/c2ic90015g

Cited by 4 publications

(2 citation statements)

References 148 publications

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“…This helps to unlock the exit of computing the overall properties of a wide range of materials that once appeared prohibitively impossible. Massive material projects are progressively built within the commitment of characterization and knowledge extraction criteria, to identify potential candidates for future‐generation technologies . It is a well‐established fact that the modification of the structural or electronic distribution in transition metal alloys via the chemical component substitution/doping leads to the production of new materials with magnificent and multifunctional properties .…”

Section: Introductionmentioning

confidence: 99%

Predicting the electronic structure, magnetism, and transport properties of new Co-based Heusler alloys

et al. 2018

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Summary First‐principle calculations on structural, electronic, magnetic, and transport properties of novel Co2TaSi and Co2TaGe Heusler compounds have been accomplished successfully. The structural optimizations and cohesive energies confirm the stability of these alloys in Fm‐3m phase as well as deliver the equilibrium lattice parameters. Modified Beckhe Johnson scheme predicted more efficient results than the generalized gradient approximation in defining the electronic structure and ground state properties. From the band structure analysis and density of state calculations together with spin magnetic moments, half‐metallic character is anticipated with an indirect spin‐down gap of 0.84 eV for Co2TaSi and 1.04 eV for Co2TaGe. Seebeck coefficients and electrical conductivities are calculated to envisage the possible thermoelectric response of these materials.

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Section: Introductionmentioning

confidence: 99%

Predicting the electronic structure, magnetism, and transport properties of new Co-based Heusler alloys

et al. 2018

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“…A tremendous increase in simulation power, along with algorithmic improvements in quantum theory allows one to have well-organized and exact quantum mechanical calculations. This has hence stretched the computing power to such extent that those properties of materials which were once observed extremely difficult are now easily being calculated with a great precision [1,2]. From last few years work on perovskites especially double perovskites has geared up due to their vast technological applications and displaying multifunctional properties.…”

Section: Introductionmentioning

confidence: 99%

Osmium Containing Double Perovskite Ba₂XOsO₆ (X = Mg, Zn, Cd): Important Candidates for Half-Metallic Ferromagnetic and Spintronic Applications

Dar¹

2020

Perovskite Materials, Devices and Integration

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In this chapter, Osmium-based double perovskites Ba 2 XOsO 6 (X = Mg, Zn, Cd) have been investigated for their magnetic structure, electronic, elastic, mechanical and thermodynamic belongings. These materials have been recently reported experimentally for their magnetic structure. Here, we report the first successful ab initio calculations on the physical properties of these materials. The structural optimization for these Ba 2 XOsO 6 (X = Mg, Zn, Cd) double perovskite compounds has been finalized within density functional theory via full potential linearized augmented plane wave (FP-LAPW) method. The structural investigation exposes the ferromagnetic phase stability of these compounds. The spin-polarized electronic and magnetic properties were calculated within generalized gradient approximation (GGA), Hubbard approximation (GGA+U) and modified Becke-Johnson approximation (mBJ). The electronic profile establishes the half-metallic nature for all the three compounds. The total spin magnetic moment was found to be an integer value of 2 μ b. The elastic constants have been calculated and used to predict mechanical stuffs like Shear modulus (G), Poisson ratio (v) and anisotropic factor. The calculated B/G and Cauchy pressure (C 12-C 44) both characterize these materials as brittle. The thermodynamic parameters like heat capacity and Debye temperature have been predicted in the temperature range of 0-1000 K.

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Effects of low salinity water on calcite/brine interface: A molecular dynamics simulation study

Koleini

Mehraban

Ayatollahi

2018

Colloids and Surfaces A: Physicochemical and Engineering Aspect

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Computational modelling of inorganic solids

Cited by 4 publications

References 148 publications

Predicting the electronic structure, magnetism, and transport properties of new Co-based Heusler alloys

Predicting the electronic structure, magnetism, and transport properties of new Co-based Heusler alloys

Osmium Containing Double Perovskite Ba₂XOsO₆ (X = Mg, Zn, Cd): Important Candidates for Half-Metallic Ferromagnetic and Spintronic Applications

Effects of low salinity water on calcite/brine interface: A molecular dynamics simulation study

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Computational modelling of inorganic solids

Cited by 4 publications

References 148 publications

Predicting the electronic structure, magnetism, and transport properties of new Co-based Heusler alloys

Predicting the electronic structure, magnetism, and transport properties of new Co-based Heusler alloys

Osmium Containing Double Perovskite Ba2XOsO6 (X = Mg, Zn, Cd): Important Candidates for Half-Metallic Ferromagnetic and Spintronic Applications

Effects of low salinity water on calcite/brine interface: A molecular dynamics simulation study

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Osmium Containing Double Perovskite Ba₂XOsO₆ (X = Mg, Zn, Cd): Important Candidates for Half-Metallic Ferromagnetic and Spintronic Applications