The structural stability and elastic properties of wurtzite thallium nitride (TlN) under hydrostatic pressure are studied for the first time by first-principles calculations. The enthalpy calculations predict that TlN undergoes a phase transition from the wurtzite structure to the rocksalt structure at 19.2 GPa with a volume collapse of 13.0%. Our calculated results also show that this nitride is ductile in nature and exhibits high elastic anisotropy. Our ground-state results are in good agreement with the data of other theoretical calculations.
The structural stability and elastic properties of wurtzite thallium nitride (TlN) under hydrostatic pressure are studied for the first time by first-principles calculations. The enthalpy calculations predict that TlN undergoes a phase transition from the wurtzite structure to the rocksalt structure at 19.2 GPa with a volume collapse of 13.0%. Our calculated results also show that this nitride is ductile in nature and exhibits high elastic anisotropy. Our ground-state results are in good agreement with the data of other theoretical calculations.
[1] Morkoc H and Mohammad S N 1995 Science 267 51 [2] Orton J W and Foxon C T 1998 Rep. Prog. Phys. 61 1 [3] Duan Y et al 2008 J. Appl. Phys. 103 023705 [4] Zaoui A 2003 Mater. Sci. Eng. B 103 258 [5] Dantas N S et al 2008 Appl. Phys. Lett. 92 121914 [6] Saidi-Houat N et al 2009 Mater. Sci. Eng. B 162 26 [7] Ferhat M and Zaoui A 2006 Appl. Phys. Lett. 88 161902 [8] Saidi-Houat N et al 2007 J. Phys.:Condens. Matter 19 106221 [9] Silva A F da et al 2005 J. Crys. Growth. 281 151 [10] Cai J and Chen N 2007 Phys. Rev. B 75 134109 [11] Christensen N E et al 1994 Phys. Rev. B 50 4397 [12] Limpijumnong S et al 2001 Phys. Rev. Lett. 86 91 [13] Ueno M et al 1994 Phys. Rev. B 49 14 [14] Serrano J et al 2000 Phys. Rev. B 62 16612 [15] Silva C C et al 2005 Phys. Status Solidi C 2 2468 [16] Hohenberg P and Kohn W 1964 Phys. Rev. B 136 384 [17] Perdew J P et al 1996 Phys. Rev. Lett. 77 3865 [18] Lin J S et al 1993 Phys. Rev. B 47 4174 [19] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188 [20] Duan Y et al 2008 Eur. Phys. J. B 66 201 [21] Voigt W 1928 Luhrbuch der Kristallphysik (Leipzig: Teubner) [22] Reuss A and Angew Z 1929 Math. Mech. 9 49 [23] Hill R 1952 Proc. Phys. Soc. London 65 349 [24] Madelung O 2003 Semiconductors: Data Handbook (Berlin: Springer) [25] Sun S R and Dong Y H 2005 Phys. Rev. B 72 174101 [26] Louail L et al 2006 Mater. Lett. 60 3269 [27] Murnaghan F D 1951 Finite Deformation of an Elastic Solid (New York: Wiley) [28] Sin'ko G V and Smirnow N A 2002 J. Phys. Condens. Matter. 14 6989 [29] Pugh S F 1954 Phil. Mag. 45 823 [30] Frantsevich I N, Voronov F F and Bokuta S A 1983 Elastic Constants and Elastic Moduli of Metals and Insulators Handbook ed Frantsevich I N (Kiev: Naukova Dumka) 60 [31] Ravindran P et al 1998 J. Appl. Phys. 84 4891 [32] Panda K B et al 2006 Comput. Mater. Sci. 35 134 [33] Anderson O L 1963 J. Phys. Chem. Solid. 24 909 [34] Peng F et al 2009 J. Alloys Compd. 475 885 [35] Davydov V Yu et al 1999 Appl. Phys. Lett. 75 3297
2010, Vol. 27 
