First-principles investigation of the structural, dynamical, electronic, and elastic properties of WGe₂ and W₅Ge₃

References

• F. Yuan, S. Forbes, K.K. Ramachandran and Y. Mozharivskyj, Structure and physical properties of Cr5B3- type Ta5Si3 and Ta5Ge3, J. Alloys Compd. 650 (2015), pp. 712–717. doi: 10.1016/j.jallcom.2015.08.030
   Web of Science ®Google Scholar
• S.V. Popova and L.N. Fomicheva, High-pressure science and technology, 6th AIRAPT Confi, Boulder, CO, July 25–29, Vol. 1, Plenum, New York, 1977, p. 272.
   Google Scholar
• S.V. Popova. Instute oc crystallography, DSc. Thesis, Academy of Sciences of the USSR, Moscow, 1982.
   Google Scholar
• V.M. Agoshkov, V.D. Gorbatenkov, S.V. Popova and L.N. Fomicheva, Crystallzitaion of MoGe2 and WGe2 at high pressure and some properties of these phases, J. Less-Common Met. 78 (1981), pp. 235–243. doi: 10.1016/0022-5088(81)90133-8
   Google Scholar
• S.V. Popova and L.N. Fomicheva, Synthesis of tungsten germanides at high pressure, Izv. Acad. Nauk SSSR Neorg. Mater. 14 (1978), pp. 684–686.
   Web of Science ®Google Scholar
• O.Y. Khyzhun, Y.V. Zaulychny and E.A. Zhurakovsky, Electronic structure of tungsten and molybdenum germanides synthesized at high pressures, J. Alloys Compd. 244 (1996), pp. 107–112. doi: 10.1016/S0925-8388(96)02412-7
   Web of Science ®Google Scholar
• M. Barbier-Andrieux, Recherches sur la préparation par électrolyse ignée du germanium et de quelques-uns de ses alliages binaires avec les métaux de transition: 1ère thèse, Ann. Chim. 10 (1955), pp. 790.
   Google Scholar
• M. Barbier-Andrieux, Preparation of germanium and of some of its binary compounds with transition metals by high-temperature electrolysis, Bull. Sot. Fr. Electr. 6 (1956), pp. 670.
   Google Scholar
• G.F. Hardy and J.K. Hulm, Superconducting silicides and germanides, Phys. Rew. 89(4) (1953), pp. 884. doi: 10.1103/PhysRev.89.884
   Web of Science ®Google Scholar
• G.F. Hardy and J.K. Hulm, The superconductivity of some transition metal compounds, Phys. Rev. 93(5) (1954), pp. 1004–1016. doi: 10.1103/PhysRev.93.1004
   Google Scholar
• L.H. Brixner, X-ray study and thermoelectricic properties of the NbSixGe2-x and TaSixGe2-x sytems, J.Inorg.Nucl.Chem. 25 (1963), pp. 257–260. doi: 10.1016/0022-1902(63)80051-2
   Web of Science ®Google Scholar
• S.V. Popova, New gallides and germanides of transition metals. Physica Scripta 1982(T1) (1982), pp. 131–133. doi: 10.1088/0031-8949/1982/T1/041
   Google Scholar
• V.M. Agoshkov, V.D. Gorbatenkov, S.V. Popova and L.N. Fomicheva, Conditions of formation and certain properties of MoGe2 and WGe2 phases, obtained under high pressure, Izv. Acad. Nauk. SSSR, Neorg. Mater. 17 (1981), pp. 2044–2047.
   Web of Science ®Google Scholar
• Y.V. Zaulichnyj, O.Y. Khizhun, E.A. Zhurakovskij and V.D. Dobrovol`skij, X-ray spectroscopy in electronic structure studies of tungsten digermanides synthesized under high pressure, Metallofizika. 12 (1990), pp. 33–38.
   Google Scholar
• G. Kresse and J. Hafner, Ab initio molecular dynamics of lquid metals, Phys. Rev. B. 47 (1993), pp. 558–561. doi: 10.1103/PhysRevB.47.558
   PubMed Web of Science ®Google Scholar
• G. Kresse and J. Furthmuller, Efficiency of ab-inito total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci. 6 (1996), pp. 15–50. doi: 10.1016/0927-0256(96)00008-0
   Web of Science ®Google Scholar
• G. Kresse and J. Furthmuller, Efficient iterative schemes for ab initio total-energy calculations using plane-wave basis set, Phys. Rev. B. 54 (1996), pp. 11169–11186. doi: 10.1103/PhysRevB.54.11169
   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. 3865–3868. doi: 10.1103/PhysRevLett.77.3865
   PubMed Web of Science ®Google Scholar
• H.J. Monkhorst and J.D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B. 13 (1976), pp. 5188–5192. doi: 10.1103/PhysRevB.13.5188
   Web of Science ®Google Scholar
• S. Baroni, S. de Gironcoli, A.D. Corso and P. Giannozzi, Phonons and related crystal properties from density-functional perturbation theory, Rev. Mod. Phys. 73 (2001), pp. 515–562. doi: 10.1103/RevModPhys.73.515
   Web of Science ®Google Scholar
• A. Togo, F. Oba, and I. Tanaka, First-principles calculations of the ferroelastic transition beyween rutile-type and CaCl2-type SiO2 at high pressures. Phys. Rev.B. 78 (2008), p. 134106. doi: 10.1103/PhysRevB.78.134106
   Web of Science ®Google Scholar
• W. Li, J. Carrete, G.K.H. Madsen and N. Mingo, Influence of the optical-acoustic phonon hybridization on phonon scattering and thermal conductivity, Phys. Rev. B. 93 (2016), pp. 205203. doi: 10.1103/PhysRevB.93.205203
   Web of Science ®Google Scholar
• D. Jiang, Y. Ye, H. Liu, Q. Gou, D. Wu, Y. Wen and L. Liu, First-principles calculations of electronic, acoustic and anharmonic properties of Mn2RuZ(Z = Si and Ge) Heusler compounds, J. Magn. Mater. 458 (2018), pp. 268–276. doi: 10.1016/j.jmmm.2018.03.037
   Web of Science ®Google Scholar
• P. Vaqueiro, R.A.R. Al Orabi, S.D.N. Luu, G. Guelou, A.V. Powell, R.I. Smith, J.-P. Song, D. Wee and M. Fornari, The role of copper in the thermal conductivity of thermoelectric oxychalcogenides: Do Lone Pairs Matter? Phys. Chem. Chem. Phys. 17 (2015), pp. 31735–31740. doi: 10.1039/C5CP06192J
   PubMed Web of Science ®Google Scholar
• J.O. Sofo and G.D. Mahan, Optiumum band gap of a thermoelectric material, Phys. Rev. B. 49 (1994), pp. 4565–4570. doi: 10.1103/PhysRevB.49.4565
   Web of Science ®Google Scholar
• H.B. Ozisik, H. Ozisik and E. Deligoz, A new quaternary semiconductor compounds (Ba2Sb4GeS10): Ab initio study, Philos. Mag. 97 (2017), pp. 549–560. doi: 10.1080/14786435.2016.1269967
   Web of Science ®Google Scholar
• O.H. Nielsen and R.M. Martin, First-principles calculation of stress, Phys. Rev. Lett. 50 (1983), pp. 697–700. doi: 10.1103/PhysRevLett.50.697
   Web of Science ®Google Scholar
• M.J. Mehl, Pressure dependence of the elastic moduli in aluminum-rich Al-Li compounds, Phys. Rev. B. 47 (1993), pp. 2493–2500. doi: 10.1103/PhysRevB.47.2493
   PubMed Web of Science ®Google Scholar
• L. Page and P. Saxe, Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress, Phys. Rev. B. 65 (2002), pp. 104104. doi: 10.1103/PhysRevB.65.104104
   Web of Science ®Google Scholar
• F. Mouhat and F.X. Coudert, Necessary and sufficient elastic stability conditions in various crystal systems, Phys.Rev. B. 90 (2014), pp. 224104. doi: 10.1103/PhysRevB.90.224104
   Web of Science ®Google Scholar
• H. Ozisik, E. Deligoz, K. Colakoglu and E. Ateser, The first principles studies of the MgB7 compound: hard material, Intermetallics 39 (2013), pp. 84–88. doi: 10.1016/j.intermet.2013.03.016
   Web of Science ®Google Scholar
• R. Hill, The elastic behaviour of a crystalline aggregate, Proc. Phys. Soc. Sect. A. 65 (1952), pp. 349. doi: 10.1088/0370-1298/65/5/307
   Web of Science ®Google Scholar
• G.E. Dieter, Mechanical Metallurgy, SI metric ed., McGraw-Hill, Singapore, 1988.
   Google Scholar
• V. Kanchana, Mechanical properties of Ti3AlX (X=C, N: Ab initio study, Lett. J. Explor. Front. Phys. 87 (2009), pp. 26006.
   Google Scholar
• S.F. Pugh, XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals, Philos. Mag. 45 (1954), pp. 823–843. doi: 10.1080/14786440808520496
   Web of Science ®Google Scholar
• J.Y. Wang, Y.C. Zhou and Z.J. Lin, Mechanical properties and atomistic deformation mechanism of –Y2Si2O7 from first-principles investigations, Acta. Mater. 55 (2007), pp. 6019–6026. doi: 10.1016/j.actamat.2007.07.010
   Web of Science ®Google Scholar
• H. Dong, C. Chen, S. Wang, W. Duan and J. Li, Elastic properties of tetragonal BiFeO3 from first-principles calculations, App. Phys. Lett. 102 (2013), pp. 182905. doi: 10.1063/1.4804641
   Web of Science ®Google Scholar
• E. Deligoz, H. Ozisik and H.B. Ozisik, Calculation of the stability and mechanical and phonon properties of NbRuB, TaRuB, and NbOsB compounds, Phılos. Mag. 99(3) (2018), pp. 328–346. doi: 10.1080/14786435.2018.1539564
   Web of Science ®Google Scholar
• V.V. Bannikov, I.R. Shein and A.L. Ivanovskii, Electronic structure, chemical bonding and elastic properties of the first thorium-containing nitride perovskite TaThN3, Phs. Status Solidi(RRL)-Rapid Res. Lett. 1 (2007), pp. 89–91. doi: 10.1002/pssr.200600116
   Web of Science ®Google Scholar
• H. Han, Density-functional theory study of the effect of pressure on the elastic properties of CaB6. Chin. Phys. B. 22 (2013), p. 077101. doi: 10.1088/1674-1056/22/7/077101
   Web of Science ®Google Scholar
• I.D. Johnston, G. Keeler, R. Rollins and S. Spicklemire, Solid State Physics Simulations. The Consortium for Upper-Level Physics Software, John Wiley, New York, 1996.
   Google Scholar
• E. Scheriber, O. Anderson and N. Soga, Elastic Constants and their Measurement, Mcgraw-Hill Companies, New York, 1974.
   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
• A.H. Awad and S.N. Shargi, Role of The Debye temperature in the lattice thermal conductivity of silicon, J. Therm. Anal. 37 (1991), pp. 277–284. doi: 10.1007/BF02055930
   Google Scholar
• M. Sun, Y. Sui, K. Gao, C. Tan, L. Dai, G. Zhou, Y. Zhang and L. Wang, Theoretical analysis of thermal and mechanical properties of Eu2Hf2O7 and Gd2Hf2O7 pyrochlores, J. Ceram. Soc. oj Japan 10 (2019), pp. 722–727. doi: 10.2109/jcersj2.19101
   Google Scholar
• N. Miao, B. Sa, J. Zhou and Z. Sun, Theoretical investigation on the transition-metal borides with Ta3B4-type structure: A class of hard and refractory materials, Comput. Mater. Sci. 50 (2011), pp. 1559–1566. doi: 10.1016/j.commatsci.2010.12.015
   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.App. Phs. 38 (1967), pp. 2010–2012. doi: 10.1063/1.1709819
   Web of Science ®Google Scholar
• S.I. Ranganathan and M. Ostoja-Starzewski, Universal elastic anisotropy index, Phys. Rev. Lett. 101 (2008), pp. 055504. doi: 10.1103/PhysRevLett.101.055504
   PubMed Web of Science ®Google Scholar
• R. Gaillac, P. Pullumbi and F.-X. Coudert, ELATE: An open-source online application for analysis and visualization of elastic tensors, J. Phys. Condens. Matter 28 (2016), pp. 275201. doi: 10.1088/0953-8984/28/27/275201
   PubMed Web of Science ®Google Scholar
• C. Kaderoglu, G. Surucu and A. Erkisi, The investigation of electronic, elastic and vibrational properties of an interlanthanide perovskite: PrYbO3, J. Electron. Mater. 46 (2017), pp. 5827–5836. doi: 10.1007/s11664-017-5600-z
   Web of Science ®Google Scholar
• E. Deligoz, U.F. Ozyar, and H.B. Ozisik, Theoretical investigations on vibrational properties and thermal conductivities of ternary antimonides TiXSb, ZrXSb and HfXSb (X = Si, Ge). Philos. Mag. 96 (2016), pp. 1712–1713. doi: 10.1080/14786435.2016.1177226
   Web of Science ®Google Scholar
• D.R. Clarke, Materials selection guidelines for low thermal conductivity thermal barrier coatings, Surf. Coat. Technol. 163–164 (2003), pp. 67–74. doi: 10.1016/S0257-8972(02)00593-5
   Web of Science ®Google Scholar
• D.R. Clarke and C.G. Levi, Materials design for the next generation thermal barrier coatings, Annu. Rev. Mater. Res. 33 (2003), pp. 383–417. doi: 10.1146/annurev.matsci.33.011403.113718
   Web of Science ®Google Scholar
• D.G. Cahill, S.K. Watson and R.O. Pohl, Lower limit to the thermal conductivity of disordered crystals, Phys. Rev. B. 46 (1992), pp. 6131–6140. doi: 10.1103/PhysRevB.46.6131
   PubMed Web of Science ®Google Scholar
• J.P. Long, C. Shu, L. Yang and M. Yang, Predicting crystal structures and physical properties of novel superhard p-BN under pressure via first-principles investigation, J. Alloy. Comp. 644 (2015), pp. 638–644. doi: 10.1016/j.jallcom.2015.04.229
   Web of Science ®Google Scholar