Ab Initio Calculations of Structural, Electronic, and Mechanical Stability Properties of Magnesium Sulfide
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Hai-Ying Wu
,
Ya-Hong Chen
The structural, electronic, and mechanical stability properties of magnesium sulfide in different phases are presented using the plane wave pseudopotential method within the generalized gradient approximation. Eight different phases such as rocksalt (B1), zincblende (B3), wurtzite (B4), nickel arsenide (B8), cesium chloride (B2), PH4I-type (B11), FeSi-type (B28), and MnP-type (B31) are considered in great detail. The calculated ground-state properties of these phases are consistent with available experimental and theoretical data. It is found that MgS in the B1 and B8 phases are indirect band gap materials, the B3, B4, B11, B28, and B31 phases are all direct gap materials, while the B2 phase displays the metallic character. The B1, B3, B4, B8, B28, and B31 phases are mechanically stable at ambient conditions, but the B2 and B11 phases are mechanically unstable under zero pressure and zero temperature
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Articles in the same Issue
- An Investigation on the Fine Structure Levels in the Ground State Configuration for the Antimony Anion
- Ab Initio Calculations of Structural, Electronic, and Mechanical Stability Properties of Magnesium Sulfide
- A Counterpart of the Wadati–Konno–Ichikawa Soliton Hierarchy Associated with so(3,R)
- Physics and Picasso
- Exact Solution for Peristaltic Transport of a Micropolar Fluid in a Channel with Convective Boundary Conditions and Heat Source/Sink
- Investigation of New Ionic Plastic Crystals in Tetraalkylammonium Tetrabuthylborate
- New Rational Homoclinic Solution and Rogue Wave Solution for the Coupled Nonlinear Schrödinger Equation
- Synthesis and Shape Control of Copper Tin Sulphide Nanocrystals and Formation of Gold–Copper Tin Sulphide Hybrid Nanostructures
- Peristaltic Motion of a non-Newtonian Nanofluid in an Asymmetric Channel
- An Analysis of Peristaltic Flow of Finitely Extendable Nonlinear Elastic- Peterlin Fluid in Two-Dimensional Planar Channel and Axisymmetric Tube
- Application of Rabinowitsch Fluid Model in Peristalsis
- Structural, Stabilities, and Electronic Properties of Bimetallic Mg2-doped Silicon Clusters
- Group Invariant Solutions and Conservation Laws of the Fornberg– Whitham Equation
- Investigations of the Thermal Shifts and Electron–Phonon Coupling Parameters of R1 and R2 Lines for Cr3+-doped Forsterite
Articles in the same Issue
- An Investigation on the Fine Structure Levels in the Ground State Configuration for the Antimony Anion
- Ab Initio Calculations of Structural, Electronic, and Mechanical Stability Properties of Magnesium Sulfide
- A Counterpart of the Wadati–Konno–Ichikawa Soliton Hierarchy Associated with so(3,R)
- Physics and Picasso
- Exact Solution for Peristaltic Transport of a Micropolar Fluid in a Channel with Convective Boundary Conditions and Heat Source/Sink
- Investigation of New Ionic Plastic Crystals in Tetraalkylammonium Tetrabuthylborate
- New Rational Homoclinic Solution and Rogue Wave Solution for the Coupled Nonlinear Schrödinger Equation
- Synthesis and Shape Control of Copper Tin Sulphide Nanocrystals and Formation of Gold–Copper Tin Sulphide Hybrid Nanostructures
- Peristaltic Motion of a non-Newtonian Nanofluid in an Asymmetric Channel
- An Analysis of Peristaltic Flow of Finitely Extendable Nonlinear Elastic- Peterlin Fluid in Two-Dimensional Planar Channel and Axisymmetric Tube
- Application of Rabinowitsch Fluid Model in Peristalsis
- Structural, Stabilities, and Electronic Properties of Bimetallic Mg2-doped Silicon Clusters
- Group Invariant Solutions and Conservation Laws of the Fornberg– Whitham Equation
- Investigations of the Thermal Shifts and Electron–Phonon Coupling Parameters of R1 and R2 Lines for Cr3+-doped Forsterite
