First-principles study of elastic and electronic properties of layered ternary nitride SrZrN₂ under pressure

References

• F.J. DiSalvo, Solid-state chemistry: A rediscovered chemical frontier. Science 247 (1990), pp. 649–655. doi: 10.1126/science.247.4943.649
   PubMed Web of Science ®Google Scholar
• M. Khazaei, M. Arai, T. Sasaki, C.Y. Chung, N.S. Venkataramanan, M. Estili, Y. Sakka, and Y. Kawazoe, Novel electronic and magnetic properties of two-dimensional transition metal carbides and nitrides. Adv. Funct. Mater. 23 (2013), pp. 2185–2192. doi: 10.1002/adfm.201202502
   Web of Science ®Google Scholar
• J.J. He, N. Jiao, C.X. Zhang, H.P. Xiao, X.S. Chen, and L.Z. Sun, Spin switch of the transition-metal-doped boron nitride sheet through H/F chemical decoration. J. Phys. Chem. C 118 (2014), pp. 8899–8906. doi: 10.1021/jp410716q
   Web of Science ®Google Scholar
• N. E. Brese and M. O’Keeffe, “Crystal chemistry of inorganic nitrides.” Complexes, clusters and crystal chemistry. Springer, Berlin, Heidelberg, 1992.
   Google Scholar
• R. Niewa and H. Jacobs, Group V and VI alkali nitridometalates: A growing class of compounds with structures related to silicate chemistry. Chem. Rev. 96 (1996), pp. 2053–2062. doi: 10.1021/cr9405157
   PubMed Web of Science ®Google Scholar
• M.A. Sriram, K.S. Weil, and P.N. Kumta, Low-temperature chemical approaches for synthesizing sulfides and nitrides of reactive transition metals. Appl. Organometall. Chem. 11 (1997), pp. 163–179. doi: 10.1002/(SICI)1099-0739(199702)11:2<163::AID-AOC564>3.0.CO;2-S
   Web of Science ®Google Scholar
• X.F. Li and Z.L. Liu, First-principles investigations of structural and electronic properties of niobium nitrides under pressures. J. At. Mol. Sci. 3 (2012), pp. 78–88.
   Google Scholar
• A. Rabenau and H. Schultz, Re-evaluation of the lithium nitride structure. J. Less-Common Met. 50 (1976), pp. 155–159. doi: 10.1016/0022-5088(76)90263-0
   Google Scholar
• H. Schultz and K.H. Thiemann, Defect structure of the ionic conductor lithium nitride (Li3N). Acta Crystallogr. A 35 (1979), pp. 309–314. doi: 10.1107/S0567739479000632
   Google Scholar
• B.O. Johansson, J.E. Sundgren, U. Helmersson, and M.K. Hibbs, Structure of reactively magnetron sputtered Hf-N films. Appl. Phys. Lett. 44 (1984), pp. 670–672. doi: 10.1063/1.94871
   Web of Science ®Google Scholar
• J.Y. Shi, L.P. Yu, Y.Z. Wang, G.Y. Zhang, and H. Zhang, Influence of different types of threading dislocations on the carrier mobility and photoluminescence in epitaxial GaN. Appl. Phys. Lett. 80 (2002), pp. 2293–2295. doi: 10.1063/1.1465531
   Web of Science ®Google Scholar
• X.D. Ma, D.I. Bazhanov, O. Fruchart, F. Yildiz, T. Yokoyama, M. Przybylski, V.S. Stepanyuk, W. Hergert, and J. Kirschner, Strain relief guided growth of atomic nanowires in a Cu3N-Cu (110) molecular network. Phys. Rev. Lett. 102 (2009), pp. 205503. doi: 10.1103/PhysRevLett.102.205503
   PubMed Web of Science ®Google Scholar
• X.Z. Chen, H.A. Eick, and W. Lasocha, Synthesis and structural characterization of Sr2NbN3 and BaThN2. J. Solid State Chem. 138 (1998), pp. 297–301. doi: 10.1006/jssc.1998.7786
   Web of Science ®Google Scholar
• P.S. Herle, N.Y. Vasanthacharya, M.S. Hegde, and J. Gopalakrishnan, Synthesis of new transition metal nitrides, MWN2 (M = Mn, Co, Ni). J. Alloys Comput. 217 (1995), pp. 22–24. doi: 10.1016/0925-8388(94)01286-Q
   Web of Science ®Google Scholar
• D.S. Bem and H.C. zur Loye, Synthesis of the new ternary transition metal nitride FeWN2 via ammonolysis of a solid state oxide precursor. J. Solid State Chem. 104 (1993), pp. 467–469. doi: 10.1006/jssc.1993.1183
   Web of Science ®Google Scholar
• J. Grins, P.O. Käll, and G. Svensson, Synthesis and structural characterisation of MnWN2 prepared by ammonolysis of MnWO4. J. Mater. Chem. 5 (1995), pp. 571–575. doi: 10.1039/JM9950500571
   Web of Science ®Google Scholar
• K.S. Weil and P.N. Kumta, Chemical synthesis and structural investigation of a new ternary nitride, CrWN2. J. Solid State Chem. 128 (1997), pp. 185–190. doi: 10.1006/jssc.1996.7180
   Web of Science ®Google Scholar
• H. Luo, H. Wang, G. Zou, E. Bauer, T.M. McCleskey, A.K. Burrell, and Q. Jia, A review of epitaxial metal-nitride films by polymer-assisted deposition. Trans. Electr. Electron. Mater. 11 (2010), pp. 54–60. doi: 10.4313/TEEM.2010.11.2.054
   Google Scholar
• G. Farault, R. Gautier, C.F. Baker, A. Bowman, and D.H. Gregory, Crystal chemistry and electronic structure of the metallic ternary nitride, SrTiN2. Chem. Mater. 15 (2003), pp. 3922–3929. doi: 10.1021/cm034502y
   Web of Science ®Google Scholar
• A. Kaur, E.R. Ylvisaker, Y. Li, G. Galli, and W.E. Pickett, First-principles study of electronic and vibrational properties of BaHfN2. Phys. Rev. B 82 (2010), pp. 155125. doi: 10.1103/PhysRevB.82.155125
   Google Scholar
• D.H. Gregory, M.G. Barker, P.P. Edwards, and D.J. Siddons, Synthesis and structure of two new layered ternary nitrides, SrZrN2 and SrHfN2. Inorg. Chem. 35 (1996), pp. 7608–7613. doi: 10.1021/ic9607649
   Google Scholar
• I. Ohkubo and T. Mori, Three-dimensionality of electronic structures and thermoelectric transport in SrZrN2 and SrHfN2 layered complex metal nitrides. Inorg. Chem. 53 (2014), pp. 8979–8984. doi: 10.1021/ic500902q
   PubMed Web of Science ®Google Scholar
• H. Tian, Z.T. Liu, Q.J. Liu, N.C. Zhang, and F.S. Liu, Structural, mechanical, electronic and optical properties of layered ternary nitrides SrZrN2 and SrHfN2: First-principles calculations. Comput. Mater. Sci. 93 (2014), pp. 249–254. doi: 10.1016/j.commatsci.2014.06.045
   Web of Science ®Google Scholar
• I. Ohkubo and T. Mori, Two-dimensional layered complex nitrides as a new class of thermoelectric materials. Chem. Mater. 26 (2014), pp. 2532–2536. doi: 10.1021/cm403840e
   Web of Science ®Google Scholar
• R.A.R. Al Orabi, E. Orisakwe, D. Wee, B. Fontaine, R. Gautier, J.F. Halet, and M. Fornari, Prediction of high thermoelectric potential in AMN2 layered nitrides: Electronic structure, phonons, and an harmonic effects. J. Mater. Chem. A 3 (2015), pp. 9945–9954. doi: 10.1039/C5TA00546A
   Web of Science ®Google Scholar
• I. Ohkubo and T. Mori, Anisotropic thermoelectric properties in layered complex nitrides with α-NaFeO2-type structure. APL Mater. 4 (2016), pp. 104808. doi: 10.1063/1.4955399
   Web of Science ®Google Scholar
• D.H. Gregory, M.G. Barker, P.P. Edwards, and D.J. Siddons, Synthesis and structure of the new ternary nitride SrTiN2. Inorg. Chem. 37 (1998), pp. 3775–3778. doi: 10.1021/ic971556z
   PubMedGoogle Scholar
• M.C. Payne, M.P. Teter, D.C. Allen, T.A. Arias, and J.D. Joannopoulos, Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients. Rev. Mod. Phys. 64 (1992), pp. 1045. doi: 10.1103/RevModPhys.64.1045
   Web of Science ®Google Scholar
• V. Milman, B. Winkler, J.A. White, C.J. Packard, M.C. Payne, E.V. Akhmatskaya, and R.H. Nobes, Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study. Int. J. Quant. Chem. 77 (2000), pp. 895–910. doi: 10.1002/(SICI)1097-461X(2000)77:5<895::AID-QUA10>3.0.CO;2-C
   Web of Science ®Google Scholar
• J.P. Perdew and Y. Wang, Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 45 (1992), pp. 13244. doi: 10.1103/PhysRevB.45.13244
   PubMed Web of Science ®Google Scholar
• J.P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett. 77 (1996), pp. 3865. doi: 10.1103/PhysRevLett.77.3865
   PubMed Web of Science ®Google Scholar
• D.M. Ceperley and B.J. Alder, Ground state of the electron gas by a stochastic method. Phys. Rev. Lett. 45 (1980), pp. 566. doi: 10.1103/PhysRevLett.45.566
   Web of Science ®Google Scholar
• H.J. Monkhorst and J.D. Pack, Special points for Brillouin-zone integrations. Phys. Rev. B 13 (1976), pp. 5188. doi: 10.1103/PhysRevB.13.5188
   Web of Science ®Google Scholar
• R. Hill, The elastic behaviour of a crystalline aggregate. Proc. Phys. Soc. A 65 (1952), pp. 349. doi: 10.1088/0370-1298/65/5/307
   Google Scholar
• Z. Wu, E. Zhao, H. Xiang, X. Hao, X. Liu, and J. Meng, Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles. Phys. Rev. B 76 (2007), pp. 054115. doi: 10.1103/PhysRevB.76.054115
   Web of Science ®Google Scholar
• O.L. Anderson, A simplified method for calculating the Debye temperature from elastic constants. J. Phys. Chem. Solids 24 (1963), pp. 909–917. doi: 10.1016/0022-3697(63)90067-2
   Web of Science ®Google Scholar
• K.B. Panda and K.S. Ravi Chandran, Determination of elastic constants of titanium diboride (TiB2) from first principles using FLAPW implementation of the density functional theory. Comput. Mater. Sci. 35 (2006), pp. 134–150. doi: 10.1016/j.commatsci.2005.03.012
   Web of Science ®Google Scholar
• Y.X. Wang, Y. Cheng, X. He, G.F. Ji, and X.R. Chen, Pressure effects on structural, elastic and electronic properties of BaZnO2: First-principles study. Philos. Mag. 95 (2015), pp. 64–78. doi: 10.1080/14786435.2014.992491
   Web of Science ®Google Scholar
• Z.L. Lv, Y. Cheng, X.R. Chen, and G.F. Ji, Electronic, elastic and thermal properties of SrCu2As2 via first principles calculation. J. Alloys Compd. 570 (2013), pp. 156–161. doi: 10.1016/j.jallcom.2013.03.132
   Web of Science ®Google Scholar
• P. Wang, Y. Cheng, X.H. Zhu, X.R. Chen, and G.F. Ji, First principles investigations on elastic and electronic properties of BaHfN2 under pressure. J. Alloys Compd. 526 (2012), pp. 74–78. doi: 10.1016/j.jallcom.2012.02.118
   Web of Science ®Google Scholar
• H.Y. Zhang, Y. Cheng, M. Tang, X.R. Chen, and G.F. Ji, First-principles study of structural, elastic, electronic and thermodynamic properties of topological insulator Sb2Te3 under pressure. Comput. Mater. Sci. 96 (2015), pp. 342–347. doi: 10.1016/j.commatsci.2014.09.045
   Web of Science ®Google Scholar
• X.Q. Zhang, G.J. Li, Y. Cheng, and G.F. Ji, Structural, elastic, electronic and optical properties of platinum-based superconductor SrPt3P under pressure: A first-principles study. Philos. Mag. 96 (2016), pp. 399–412. doi: 10.1080/14786435.2015.1132855
   Web of Science ®Google Scholar
• P. Vinet, J.H. Rose, J. Ferrante, and J.R. Smith, Universal features of the equation of state of solids. J. Phys.: Condens. Matter. 1 (1989), p. 1941.
   Web of Science ®Google Scholar
• E. Orisakwe, B. Fontaine, D.H. Gregory, R. Gautier, and J.F. Halet, Theoretical study on the structural, electronic and physical properties of layered alkaline-earth-group-4 transition-metal nitrides AEMN2. RSC Adv. 4 (2014), pp. 31981–31987. doi: 10.1039/C4RA05395H
   Google Scholar
• G.V. Sin’ko and N.A. Smirnov, Ab initio calculations of elastic constants and thermodynamic properties of bcc, fcc, and hcp Al crystals under pressure. J. Phys.: Condens. Matter. 14 (2002), pp. 6989.
   Web of Science ®Google Scholar
• G.V. Sin’ko and N.A. Smirnov, Relative stability and elastic properties of hcp, bcc, and fcc beryllium under pressure. Phys. Rev. B 71 (2005), pp. 214108. doi: 10.1103/PhysRevB.71.214108
   Web of Science ®Google Scholar
• D.M. Teter, Computational alchemy: The search for new superhard materials. MRS Bull. 23 (1998), pp. 22–27. doi: 10.1557/S0883769400031420
   Web of Science ®Google Scholar
• S.F. Pugh, XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. London, Edinburgh, and Dublin Philos. Mag. J. Sci. 45 (1954), pp. 823–843. doi: 10.1080/14786440808520496
   Web of Science ®Google Scholar
• H. Ledbetter and A. Migliori, A general elastic-anisotropy measure. J. Appl. Phys. 100 (2006), p. 063516. doi: 10.1063/1.2338835
   Web of Science ®Google Scholar
• P. Ravindran, L. Fast, P.A. Korzhavyi, B. Johansson, J. Wills, and O. Eriksson, Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2. J. Appl. Phys. 84 (1998), pp. 4891–4904. doi: 10.1063/1.368733
   Web of Science ®Google Scholar
• D.H. Chung and W.R. Buessem, The elastic anisotropy of crystals. J. Appl. Phys. 38 (1967), pp. 2010–2012. doi: 10.1063/1.1709819
   Web of Science ®Google Scholar
• J.F. Nye, Physical Properties of Crystals: Their Representation by Tensors and Matrices, Clarendon Press, Oxford, 1985.
   Google Scholar