Pressure Induced Structural and Electronic Properties of Thulium Nitride

Abstract:

We report ab initio calculations of pressure induced structural phase transition and electronic properties of thulium nitride (TmN). The total energy as a function of volume is obtained by using the self-consistent tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). It is found that TmN is stable in NaCl – type structure under ambient pressure. We predict a structural phase transition from NaCl-type (B₁-phase) structure to CsCl-type (B₂-phase) structure of this compound at a high pressure of 68 GPa. We also calculate the lattice parameter (a₀), bulk modulus (B₀), band structure and density of states. From energy band diagram it is observed that TmN exhibit metallic behaviour. The calculated values of equilibrium lattice parameter and bulk modulus are in general good agreement with available experimental data.

• Periodical: Advanced Materials Research (Volume 1047)
• Pages: 147-150
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1047.147
• Online since: October 2014
• Authors: Yeshvir Singh Panwar, Mahendra Aynyas, M.K. Tejraj, S.P. Sanyal
• Keywords: Electronic Band Structure, Metallic, Structural Phase Transition

References

[1] P. Pandit, V. Srivastava, M. Rajagopalan and S.P. Sanyal, Er-monopnictides under high pressure Phys. Rev. B 405 (2010) 2245-2250.

DOI: 10.1016/j.physb.2010.02.020

[2] V. Srivastava, M. Rajagopalan and S.P. Sanyal, theoretical investigation on structural, magnetic and electronic properties of ferromagnetic GdN under pressure, J. Magn. Magn. Mater. 321 (2009) 607-612.

DOI: 10.1016/j.jmmm.2008.10.019

[3] P.K. Jha and S.P. Sanyal Lattice vibrations in Yb-pnictide compounds, Physical Review B 52 (1995), 15898; Lattice vibrations in intermediate valence compounds SmS and TmSe, Ind. J. of Pure and Appl. Phys. 31(1993)469-47.

DOI: 10.1103/physrevb.52.15898

[4] S.K. Gupta, S.D. Gupta, H.R. Soni, V. Mankad and P.K. Jha, First principles studies of the superconductivity and vibrational properties of transition Metal Nitrides, Mat. Chem. And Phys. 143(2014)503-507.

DOI: 10.1016/j.matchemphys.2013.08.046

[5] S.D. Gupta, S.K. Gupta and P.K. Jha, High Pressure Study on the phonon spectra and thermal properties in hafnium nitride and zirconium nitride, J. of Thermal Analysis and Calorimetry, 107 (2012)49-53.

DOI: 10.1007/s10973-011-1691-6

[6] K. Senapati, M.G. Blamire and Z.H. Barber, Spin-filter Josephson junctions, Nat. Mater. 10 (2011) 849-852.

DOI: 10.1038/nmat3116

[7] B. Johansson and H.L. Skriver, Electronic Structure of the Actinide Metals,J. Magn. Magn. Mater. 29, (1982) 217-229.

[8] H. H. Hill, in Plutonium1970 and other actinides, Proceedings of the 4th International Conference on Plutonium and other Actinides, Santa Fe, New Maxico, edited by W. N. Miner 17 (Met. Soc. AIME, New York, 1970) 2-19.

[9] V. Shrivastava, S. P. Sanyal, Plutonium chalcogenides and pnictides: pressure induced phase transition and elastic properties, J. Alloys Comp. 366 (2004) 15-20.

DOI: 10.1016/s0925-8388(03)00692-3

[10] S. Dabos-Seignon, U. Benedict, Pressure-induced B1 to B2 in actinide compounds, High Pressure Res. 4 (1990) 384-391.

DOI: 10.1080/08957959008246130

[11] U. Benedict, Comparative aspects of the high pressure behaviour of lanthanide and actinide compounds, J. Alloys Comp. 223 (1995) 216-225.

DOI: 10.1016/0925-8388(95)80020-4

[12] M. Aynyas, P.K. Jha, S.P. Sanyal, Structural phase transition and elastic properties of thorium pnictides at high pressure, Physica Status Solidi (b), 229 (2002) 1459-1466.

DOI: 10.1002/1521-3951(200202)229:3<1459::aid-pssb1459>3.0.co;2-j

[13] O.K. Andersen: Linear methods in band theory, Phys. Rev. B 12 (1975) 3060-3083.

[14] O.K. Andersen, O. Jepsen: Explicit, first-principles tight-binding theory, Phys. Rev. Lett. 53 (1984) 2571-2574.

DOI: 10.1103/physrevlett.53.2571

[15] W. Kohn, L.J. Sham, Self-Consistent Equations Including Exchange and Correlations Effects, Phys. Rev. A 140 (1965) 1133-1138.

DOI: 10.1103/physrev.140.a1133

[16] U. Van Barth, L. Hedin, A local exchange-correlation potential for the spin- polarized case, Phys. C 5 (1972) 1629–1642.

DOI: 10.1088/0022-3719/5/13/012

[17] F. Birch, Finite Strain Isotherm and Velocities for Single-Crystal and Polycrystalline NaCl at High Pressure and 300o K, J. Geophysics, Rev. 83 (1978) 1257-1268.

DOI: 10.1029/jb083ib03p01257

[18] O. Vogt and K. Mattenberger, The magnetism of localised or nearly localised 4f and 5f shells, J. Alloys and Comp. 223 (1995) 226-236.

DOI: 10.1016/0925-8388(94)09005-x