Journal of Molecular Modeling

, Volume 19, Issue 12, pp 5343–5354 | Cite as

Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures

Original Paper
First Online:
Received:
Accepted:

Abstract

The structural, elastic and electronic properties of lutatium-pnictides (LuN, LuP, LuAs, LuSb, and LuBi) were analyzed by using full-potential linearized augmented plane wave within generalized gradient approximation in the stable rock-salt structure (B1 phase) with space group Fm-3m and high-pressure CsCl structure (B2 phase) with space group Pm-3m. Hubbard-U and spin-orbit coupling were included to predict correctly the semiconducting band gap of LuN. Under compression, these materials undergo first-order structural transitions from B1 to B2 phases at 241, 98, 56.82, 25.2 and 32.3 GPa, respectively. The computed elastic properties show that LuBi is ductile by nature. The electronic structure calculations show that LuN is semiconductor at ambient conditions with an indirect band gap of 1.55 eV while other Lu-pnictides are metallic. It was observed that LuN shows metallization at high pressures. The structural properties, viz, equilibrium lattice constant, bulk modulus and its pressure derivative, transition pressure, equation of state, volume collapse, band gap and elastic moduli, show good agreement with available data.

Figure

Equation of state of Lu-pnictides

Keywords

Phase transition Band structure Heavy rare-earth Mono-pnictides Lattice constant Elastic moduli 
This is a preview of subscription content, log in to check access.

Notes

Acknowledgments

The authors are thankful to the University Grants Commission (UGC), New Delhi (Govt. of India) for financial support.

References

  1. 1.
    Hullinger F (1979) In: Gchneidnet KA, Eyring L (eds) Handbook of physics and chemistry of rare earths, vol 4. North Holland, AmsterdamGoogle Scholar
  2. 2.
    Yakovkin IN, Komesu T, Dowben PA (2002) Phys Rev B66:035406(1)–(8)Google Scholar
  3. 3.
    Lambrecht WRL (2000) Phys Rev B62:13538–13545Google Scholar
  4. 4.
    Leger JM (1993) Physica B190:84–91Google Scholar
  5. 5.
    Shirotani I, Yamanashi K, Hayashi J, Ishimatsu N, Shimomura O, Kikegawa T (2003) Solid State Commun 127:573–576CrossRefGoogle Scholar
  6. 6.
    Errandonea D, Boehler R, Ross M (2000) Phys Rev Lett 85:3444–3447CrossRefGoogle Scholar
  7. 7.
    Hayashi J, Shirotani I, Tanaka Y, Adachi T, Shimomura O, Kikegawa T (2000) Solid State Commun 114:561–565CrossRefGoogle Scholar
  8. 8.
    De M, De SK (1999) J Phys Chem Solids 60:337–346CrossRefGoogle Scholar
  9. 9.
    Sheng QJ, Cooper RR, Lim SP (1993) J Appl Phys 73:5409–5411CrossRefGoogle Scholar
  10. 10.
    Li DX, Haga Y, Shida H, Suzuki T, Kwon YS (1996) Phys Rev B54:10483–10491Google Scholar
  11. 11.
    Li DX, Haga Y, Shida H, Suzuki T, Kwon YS, Kubo G (1997) J Phys: Condens Matter 9:10777–10788CrossRefGoogle Scholar
  12. 12.
    Tomimatsu T, Koyama K, Yoshida M, Li D, Motokawa M (2003) Phys Rev B67:014406(1)–(4)Google Scholar
  13. 13.
    Petukhov AG, Lambrecht WRL, Segall B (1996) Phys Rev B53:4324–4339Google Scholar
  14. 14.
    Hasegawa A, Yanase A (1977) J Phys Soc Jpn 42:492–498CrossRefGoogle Scholar
  15. 15.
    Liechtenstein AI, Antropov VP, Harmon BN (1994) Phys Rev B49:10770–10773Google Scholar
  16. 16.
    Schoenes J, Repond P, Hullinger F, Lim SP, Cooper BR (1998) J Magn Magn Mater 177–181:1046–1047CrossRefGoogle Scholar
  17. 17.
    Pagare G, Chouhan SS, Soni P, Sanyal SP, Rajagopalan M (2010) Comput Mater Sci 50:538–544CrossRefGoogle Scholar
  18. 18.
    Chouhan SS, Pagare G, Soni P, Sanyal SP (2011) AIP Conf Proc 1349:97–98Google Scholar
  19. 19.
    Harima H, Kasuya T (1985) J Magn Magn Mater 52:370–372CrossRefGoogle Scholar
  20. 20.
    Sjӧstedt E, Nordstrom L, Singh DJ (2000) Solid State Commun 114:15–20CrossRefGoogle Scholar
  21. 21.
    Blaha P, Schwarz K, Madsen GHK, Kuasnicka D, Luitz J (2001) WIEN2k an augmented plane wave+local orbitals program for calculating crystal properties. Technical Universitat Wien Austria ISBN 3-9501031-1-2Google Scholar
  22. 22.
    Perdew JP, Burke K, Ernzerhop M (1996) Phys Rev Lett 77:3865–3868CrossRefGoogle Scholar
  23. 23.
    Anisimov VI, Solovyev IV, Korotin MA, Czyzyk MT, Sawatzky GA (1993) Phys Rev B48:16929–16934Google Scholar
  24. 24.
    Liechtenstein AI, Anisimov VI, Zaanen J (1995) Phys Rev B52:R5467–R5470Google Scholar
  25. 25.
    Madsen GHK, Novak P (2005) Euro Phys Lett 69:777–783CrossRefGoogle Scholar
  26. 26.
    Monkhorst HJ, Pack JD (1976) Phys Rev B13:5188–5192Google Scholar
  27. 27.
    Sun Z, Li S, Ahuja R, Schneide JM (2004) Solid State Commun 129:589–592CrossRefGoogle Scholar
  28. 28.
    Jansiukiewicz C, Karpus V (2003) Solid State Commun 128:167–169CrossRefGoogle Scholar
  29. 29.
    Wachter P, Filzmoser M, Rebizant J (2001) Physica B293:199–223Google Scholar
  30. 30.
    Duan CG, Sabirianov RF, Mei WN, Dowben PA, Jaswal SS, Tsymbal EY (2007) J Phys Condensed Matter 19:315220 (1–32)Google Scholar
  31. 31.
    Hayashi J, Shirotani I (2001) Memoirs Muroran Inst Technol 51:191–199Google Scholar
  32. 32.
    Mehl MJ, Osburn JE, Papaconstantopoulous DA, Klein BM (1990) Phys Rev B41:10311–10323Google Scholar
  33. 33.
    Mehl MJ (1993) Phys Rev B47:2493–2500Google Scholar
  34. 34.
    Hill R (1952) Proc Phys Soc London A65:349–354Google Scholar
  35. 35.
    Gupta DC, Kulshrestha S (2011) J Alloys Compd 509:4653–4659CrossRefGoogle Scholar
  36. 36.
    Pettifor DG (1992) Mater Sci Technol 8:345–349CrossRefGoogle Scholar
  37. 37.
    Pugh SF (1954) Phil Mag 45:823–843Google Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  1. 1.Condensed Matter Theory Group, School of Studies in PhysicsJiwaji UniversityGwaliorIndia

Personalised recommendations