Structural, elastic, thermodynamic and electronic properties of LuX (X = N, Bi and Sb) compounds: first principles calculations

References

• Petukhov AG, Lambrecht WRL, Segall, B. Electronic structure of rare-earth pnictides. Phys Rev B. 1996;53:4324–4339.
   PubMed Web of Science ®Google Scholar
• Duan CG, Sabirinov RF, Mei WN, et al. Electronic, magnetic and transport properties of rare-earth monopnictides. J Phys. 2007;19:315220–315229
   Google Scholar
• Petit L, Tyer R, Szotek Z, et al. Rare earth monopnictides and monochalcogenides from first principles: towards an electronic phase diagram of strongly correlated materials. New J Phys. 2010;12:113041–113049.
   Web of Science ®Google Scholar
• Kumar V, Singh S, Chawla S. Fabrication of dual excitation, dual emission nanophosphor with broad UV and IR excitation through simultaneous doping of triple rare earth ions Er3+, Yb3+, Eu3+ in GdPO4. Superlattices Microstruct. 2015;79:86–95.
   Web of Science ®Google Scholar
• Dasaradha Rao L, Rajagopal Reddy V, Janardhanam V, et al. Electrical and structural properties of rapidly annealed rare-earth metal Er Schottky contacts on p-type InP. Superlattices Microstruct. 2014;65:206–218.
   Web of Science ®Google Scholar
• De M, De SK. Electronic structure and optical properties of neodymium monopnictides. J Phys Chem Solids. 1999;60:337–346.
   Web of Science ®Google Scholar
• Takahasi H, Kasuya T. Anisotropic p-f mixing mechanism explaining anomalous magnetic properties in Ce monopnictides. I. Effective 4f level. J Phys C. 1985;18:2697–2705.
   Web of Science ®Google Scholar
• Leger JM, Ravot D, Rossat Mignod J. Volume behavior of CeSb and LaSb up to 25 GPa. J Phys C. 1984;17:4935–4943.
   Web of Science ®Google Scholar
• Adachi T, Shirotani I, Hayashi J, et al. Phase transitions of lanthanide monophosphides with NaCl-type structure at high pressures. Phys Lett A. 1998;250:389–393.
   Web of Science ®Google Scholar
• Shirotani I, Yamanashi K, Hayashi J, et al. Phase transition of LnAs (Ln = Pr, Nd, Sm, Gd, Dy and Ho) with NaCl-type structure at high pressures. J Phys. 2001;13:1939–1346
   Google Scholar
• Hayashi J, Shirotani I, Tanaka Y, et al. Phase transitions of LnSb (Ln = lanthanide) with NaCl-type structure at high pressures. Solid State Commun. 2000;114:561–565.
   Web of Science ®Google Scholar
• Vedel I, Redon AM, Rossat Mignod. J, et al. Electronic and crystallographic transitions induced by pressure in CeP. J Phys C. 1987;20:3439–3448.
   Web of Science ®Google Scholar
• Werner A, Hochheimer HD, Meng RL, et al. Absence of pressure-induced valence change in CeAs. Phys Lett A. 1983;97:207–209.
   Web of Science ®Google Scholar
• De M, De SK. Electronic structure and optical properties of neodymium monopnictides. J Phys Chem Solids. 1999;60:337–346.
   Web of Science ®Google Scholar
• Sheng QJ, Cooper RR, Lim SP. Trend of f-electron localization and itinerancy in rare-earth and light-actinide systems. J Appl Phys. 1993;73:5409–5411.
   Web of Science ®Google Scholar
• Soyalp F. The first-principles study of LaSe and LaTe in B1and B2 structures. Comput Mater Sci. 2009;44:1371–1378.
   Web of Science ®Google Scholar
• Jayraman A, Dernier PD, Longinotti LD. Valence electron transition in rare-earth monochalcogenides induced by pressure, alloying, and temperature. High Temp High Press. 1975;7:1–28.
   Google Scholar
• Li DX, Haga Y, Shida H, et al. Magnetic properties of stoichiometric Gd monopnictides. J Phys. 1997;9:10777–10788.
   Google Scholar
• Tomimatsu T, Koyama K, Yoshida M, et al. Observation of antiferromagnetic resonance affected by hyperfine interaction in GdBi. Phys Rev B. 2003;67:014406–014406.
   Web of Science ®Google Scholar
• Li DX, Haga Y, Shida H, et al. Magnetic properties of stoichiometric Gd monopnictides. J Phys: Condens Matter. 1997;9:10777–10785.
   Web of Science ®Google Scholar
• Tomimatsu T, Koyama K, Yoshida M, et al. Observation of antiferromagnetic resonance affected by hyperfine interaction in GdBi. Phys Rev B. 2003;67:014406–014409.
   Web of Science ®Google Scholar
• Vaitheeswaran G, Kanchana V, Heathman S, et al. Elastic constants and high-pressure structural transition in lanthanum monochalcogenides from experiment and theory. Phys Rev B. 2007;75:184108–184116.
   Web of Science ®Google Scholar
• Murnaghan FD. The compressibility of media under extreme pressures. Proc Natl Acad Sci USA. 1944;30:5390–5398.
   Google Scholar
• Shiratoni I, Hayashi J, Yamanachi K, et al. Pressure-induced phase transitions in lanthanide monoantimonides with a NaCl-type structure. Phys Rev B. 2001;64:132101–132104.
   Web of Science ®Google Scholar
• Shiratoni I, Yamanashi K, Hayashi J, et al. Pressure-induced phase transitions of lanthanide monoarsenides LaAs and LuAs with a NaCl-type structure. Solid State Commun. 2003;127:573–576
   Web of Science ®Google Scholar
• Pagare G, Chouhan SS, Soni P, et al. First principles study of structural, electronic and elastic properties of lutetium mono-pnictides. Comput Mater Sci. 2010;50:538–544.
   Web of Science ®Google Scholar
• Leissure RG, Foster K, Hightower JE, et al. Elastic properties of intermetallic AB2 and AB5 hydrogen-absorbing compounds. J Alloys Compd. 2003;356:283–289.
   Web of Science ®Google Scholar
• Rvindran P, Lars Fast, Korzhavyi PA, et al. Density functional theory for calculation of elastic properties of orthorhombic crystals: application to TiSi2. J Appl Phys. 1998;84:4891–4905.
   Web of Science ®Google Scholar
• Kanchana V, Vaitheeswaran G, Svane A, et al. First-principles study of elastic properties of CeO2,ThO2 and PoO2. J Phys. 2006;18:9615–9624.
   Google Scholar
• Schreiber E, Anderson OL, Soga N. Elastic constants and their measurements. New York (NY): McGraw-Hill; 1973.
   Google Scholar
• Mehl MJ. Pressure dependence of the elastic moduli in aluminum-rich Al-Li compounds. Phys Rev B. 1993;47:2493–2500.
   PubMed Web of Science ®Google Scholar
• Born M, Huang K.Dynamical theory of crystal lattices. Oxford: Clarendon; 1956.
   Google Scholar
• Mayer B, Anton H, Bott E, et al. Ab-initio calculation of the elastic constants and thermal expansion coefficients of Laves phases. Intermetallics. 2003;11:23–32.
   Web of Science ®Google Scholar
• Mehl MJ, Klein BK, Papaconstantopoulos DA. Intermetallic compounds: principle and practice, In: Westbrook JH, Fleischer RL, editors. Principles. Vol. 1. New York (NY): John Wiley and sons. 1995.
   Google Scholar
• Voigt W. Lehrbuch der Kristallphysik. Leipzig: Teubner; 1928.
   Google Scholar
• Schreiber E, Anderson OL, Soga. N. Elastic constants and their measurements. New York (NY): McGraw-Hill; 1973.
   Google Scholar
• Fu H, Li D, Peng F, et al. Ab initio calculations of elastic constants and thermodynamic properties of NiAl under high pressures. Comput Mater Sci. 2008;44:774–778.
   Web of Science ®Google Scholar
• Jenkins CH, Khanna SK. What are we doing? Mech Mater. 2005;12:62–72.
   Google Scholar
• Pugh SF. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Lond Edinb Dublin Philos Mag J Sci. 1954;45:833–841.
   Web of Science ®Google Scholar
• Watt JP, Peselnick L. Clarification of the Hashin-Shtrikman bounds on the effective elastic moduli of polycristals with hexagonal, trigonal, and tetragonal symmetry. J Appl Phys. 1980;51:1525–1525.
   Web of Science ®Google Scholar
• Shein IR, Ivanovskii AL. Elastic properties of mono- and polycrystalline hexagonal AlB2-like diborides of s, p and d metals from first-principles calculations. J Phys. 2008;20:415218–415222.
   Google Scholar
• Blanco MA, Francisco E, Luaña V. GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model. Comput Phys Commun. 2004;158:57–72.
   Web of Science ®Google Scholar
• Blanco MA, Francisco E, Luaña V. GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model. Comput Phys Commun. 2004;158:57–72.
   Web of Science ®Google Scholar
• Blanco MA, Martin Pendas A, Francisco E, et al. Thermodynamical properties of solids from microscopic theory: applications to MgF2 and Al2O3. J Mol Struct Theochem. 1996;368:245–253.
   Web of Science ®Google Scholar
• Florez M, Recio JM, Francisco E, et al. First-principles study of the rocksalt–cesium chloride relative phase stability in alkali halides. Phys Rev B. 2002;66:144112–144118.
   Web of Science ®Google Scholar
• Fahy S, Chang KJ, Louis SG, et al. Pseudopotential total-energy study of the transition from rhombohedral graphite to diamond. Phys Rev B. 1989;35:7840–7851.
   Google Scholar
• Francisco E, Recio JM, Blanco MA et al. Quantum-mechanical study of thermodynamic and bonding properties of MgF2. J Phys Chem A. 1998;102:1595–1603.
   Web of Science ®Google Scholar
• Francisco E, Blanco MA, Sanjurjo G. Atomistic simulation of SrF2 polymorphs. Phys Rev B. 2001;63:094107–094111.
   Web of Science ®Google Scholar
• Poirier JP. Introduction to the physics of the earth's interior. Vol. 39. Oxford: Cambridge University Press; 2000.
   Google Scholar
• Hill R. The elastic behaviour of a crystalline aggregate. Proc Phys Soc Lond A. 1952;65:349–354.
   Google Scholar