Modeling of the Structural Properties of Hg1–x Cd x Te

Benson, J. D.; Martinka, M.

doi:10.1007/s11664-008-0468-6

Cited by 3 publications

(1 citation statement)

References 35 publications

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“…Monkhorst-Pack scheme is used for k-point sampling in the first irreducible Brillouin zone (BZ), as 8×8×8 for all structures. The equilibrium crystal structures of silicides are obtained by Broyden-Fletcher-Goldfarb-Shannon (BFGS) [12] optimization method. The total energy changes during the optimization process are finally converged to 1.0×10 -6 eV and the force per atom is reduced to 0.01 eV/Å.…”

Section: Methods and Detailsmentioning

confidence: 99%

Stability, Mechanical Properties and Electronic Properties of X<sub>3</sub>Si (X=V, Nb, Cr, Mo and W) from First Principles Calculations

Chen

2018

MSF

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The transition metal silicide X3Si (X = V, Nb, Cr, Mo and W) was characterized by its low density, high melting point, high temperature hardness, high temperature resistance to wear, high temperature oxidation resistance and corrosion resistance in this paper. For the fields such as aerospace, gas turbine etc, with the application of a new generation of high temperature structural materials, transition metal silicide will be one of their candidate materials. The stability, crystal structure, mechanical properties, electronic properties, Debye temperature and hardness of X3Si(X=V, Nb, Cr, Mo and W) compounds were calculated employing electronic density functional theory (DFT) and the generalized gradient approximation (GGA). The results show that the remaining silicides have stable structures except that W3Si is a metastable structure in X3Si compounds. Based on the stress-strain theory, the bulk modulus, shear modulus, Young's modulus and Poisson's ratio of Cr3Si and Mo3Si were estimated by Voigt-Reuss-Hill method: 248.7 GPa, 158.9 GPa, 393.0 GPa, 0.24 and 249.2 GPa, 134.6 GPa, 342.1 GPa, 0.27. According to the state density (DOS) analysis, we can see that the valence band of X3Si compound is a combination of covalent bond and metal bond. The temperature of Debye of Cr3Si (645.1 K) in X3Si compound is the highest. The hardness of these silicon compounds is evaluated using a semi empirical hardness theory and the result shows that Cr3Si (10.96 GPa) is the hardest compound among them.

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Section: Methods and Detailsmentioning

confidence: 99%

Stability, Mechanical Properties and Electronic Properties of X<sub>3</sub>Si (X=V, Nb, Cr, Mo and W) from First Principles Calculations

Chen

2018

MSF

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Influence of atom termination and stacking sequence on the θ′/Al interfaces from first-principles calculations

Sun

Wang

et al. 2016

Superlattices and Microstructures

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Extended x-ray absorption fine structure study of arsenic in HgCdTe: p-type doping linked to nonsubstitutional As incorporation in an unknown AsHg8 structure

Biquard

Alliot

Ballet

2009

Journal of Applied Physics

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An extended x-ray absorption fine structure (EXAFS) investigation has been carried out on arsenic-doped Hg70Cd30Te samples. The incorporation of atomic arsenic has been achieved using a nonconventional radio-frequency plasma source in a molecular beam epitaxy reactor. Two samples from the same epitaxial wafer have been studied. One underwent a 400°C activation annealing under Hg pressure, leading to n to p-type conversion. In the commonly admitted scenario, this conversion is associated with the annealing-induced migration of As from a Hg site to a Te site. This study shows that this is not the case. Before annealing, As is found to be involved in noncrystalline structures: 50% inside an As2Te3 chalcogenide glass and 50% inside a new AsHg8 compact structure. After annealing, the As2Te3 chalcogenide glass disappears, 31% of As occupies Hg sites and 69% incorporates inside this new AsHg8 compact structure that occupies Te sites. The EXAFS results are in excellent agreement with 77K Hall-effect measurements. The new AsHg8 structure is found to have an acceptor behavior. Overall, this study provides an entirely new vision of extrinsic p-type doping of HgCdTe as well as the first experimental evidence of As site transfer induced by annealing.

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Modeling of the Structural Properties of Hg1–x Cd x Te

Cited by 3 publications

References 35 publications

Stability, Mechanical Properties and Electronic Properties of X<sub>3</sub>Si (X=V, Nb, Cr, Mo and W) from First Principles Calculations

Stability, Mechanical Properties and Electronic Properties of X<sub>3</sub>Si (X=V, Nb, Cr, Mo and W) from First Principles Calculations

Influence of atom termination and stacking sequence on the θ′/Al interfaces from first-principles calculations

Extended x-ray absorption fine structure study of arsenic in HgCdTe: p-type doping linked to nonsubstitutional As incorporation in an unknown AsHg8 structure

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