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Your search keyword '"Cinthia, A. Jemmy"' showing total 11 results
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11 results on '"Cinthia, A. Jemmy"'

5. Structural, Electronic, and Mechanical Properties of CoN and NiN: An Ab Initio Study.

Author

Amudhavalli, A., Manikandan, M., Cinthia, A. Jemmy, Rajeswarapalanichamy, R., and Iyakutti, K.

Subjects
COBALT, SPHALERITE, NITRIDES, FERROMAGNETIC materials, ANISOTROPY
Abstract

The structural stabilities of cobalt mononitride (CoN) and nickel mono-nitride (NiN) were investigated among the crystal structures, namely, NaCl (B1), CsCl (B2), and zinc blende (B3). It was found that the zinc blende (B3) phase was the most stable phase for both nitrides. A pressure-induced structural phase transition from B3 to B1 phase was predicted in these nitrides. The computed lattice parameter values were in agreement with the experimental values and other theoretical values. The electronic structures reveal that these nitrides are metallic at zero pressure. The computed elastic constants indicate that CoN and NiN are mechanically stable in the B1 and B3 phases. The variations of the elastic constants, bulk modulus, shear modulus, Poisson's ratio, and elastic anisotropy factor with pressure were investigated. The Debye temperature θD values are reported for both the nitrides in their B1 and B3 phases. The high-pressure NaCl phase of both CoN and NiN were found to be ferromagnetic. [ABSTRACT FROM AUTHOR]

Published
2017
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9. A First Principles Study of Structural Stability, Electronic Structure and Mechanical Properties of Beryllium Alanate BeAlH5.

Author

Santhosh, M., Rajeswarapalanichamy, R., Priyanga, G. Sudha, Kanagaprabha, S., Cinthia, A. Jemmy, and Iyakutti, K.

Subjects
ELECTRONIC structure, MECHANICAL behavior of materials, BERYLLIUM compounds, STRUCTURAL stability, CRYSTAL structure, AB-initio calculations
Abstract

Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of BeAlH5 for monoclinic crystal structures with two different types of space group namely P21 and C2/c. Among the considered structures monoclinic (P21) phase is found to be the most stable at ambient condition. The structural phase transition from monoclinic (P21) to monoclinic (C2/c) phase is observed in BeAlH5. The electronic structure reveals that this compound is insulator. The calculated elastic constants indicate that this material is mechanically stable at ambient condition. [ABSTRACT FROM AUTHOR]

Published
2015
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10. Pressure Induced Structural and Magnetic Phase transition in Magnesium Nitrides MgNx (x = 1, 2, 3):A First Principles Study.

Author

Rajeswarapalanichamy, R., Sudhapriyanga, G., Cinthia, A. Jemmy, Santhosh, M., and Murugan, A.

Subjects
MAGNESIUM compounds, MAGNETIC transitions, FERROMAGNETIC materials, MAGNETIC properties of metals, METAL nitrides, HIGH pressure (Technology), METAL microstructure, PHASE transitions
Abstract

The structural and magnetic properties of magnesium nitrides are investigated by the first principles calculations based on density functional theory using Vienna ab-initio simulation package. The calculated lattice parameters are in good agreement with the available results. A pressure-induced structural phase transition from NaCl to CsCl in MgN, CaF2 to AlB2 in MgN2 and LaF3 to BiF3 phase in MgN3 is observed. At ambient condition MgN and MgN3 are stable in the ferromagnetic state. On further increasing the pressure, a ferromagnetic to non magnetic transition is observed in MgN. [ABSTRACT FROM AUTHOR]

Published
2014
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11. A First Principles Study of Structural Stability, Electronic Structure and Mechanical Properties of Beryllium Alanate BeAlH5.

Author

Santhosh, M., Rajeswarapalanichamy, R., Priyanga, G. Sudha, Kanagaprabha, S., Cinthia, A. Jemmy, and Iyakutti, K.

Subjects
*ELECTRONIC structure, *MECHANICAL behavior of materials, *BERYLLIUM compounds, *STRUCTURAL stability, *CRYSTAL structure, *AB-initio calculations
Abstract

Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of BeAlH5 for monoclinic crystal structures with two different types of space group namely P21 and C2/c. Among the considered structures monoclinic (P21) phase is found to be the most stable at ambient condition. The structural phase transition from monoclinic (P21) to monoclinic (C2/c) phase is observed in BeAlH5. The electronic structure reveals that this compound is insulator. The calculated elastic constants indicate that this material is mechanically stable at ambient condition. [ABSTRACT FROM AUTHOR]

Published
2015
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