Electronic structure and thermodynamic properties of Cu₃V₂O₈ compound

References

• Perrot P. Copper – oxygen – vanadium. In: Effenberg GE, Ilyenko S, editors. Refractory metal systems: phase diagrams, crystallographic and thermodynamic data. Berlin Heidelberg: Springer-Verlag; 2010. p. 240–256. (Landolt-Börnstein – new series IV/Vol. 11 E3 refractory metal system).
   Google Scholar
• Shannon RD, Calvo C. Crystal structure of a new form of Cu3V2O8. Can J Chem. 1972;50:3944–3949.
   Web of Science ®Google Scholar
• Coing-Boyat PJ. Structure de la variete ordinaire, triclinique,de l'orthovanadate de uivre (II) [Structure of triclinic Copper (II) orthovanadate], Cu3V2O8. Acta Crystallographica B. 1982;38:1546–1548.
   Web of Science ®Google Scholar
• Rao NS, Palanna OG. Phase transitions in copper(II) orthovanadate. Bull Mater Sci. 1993;16:261–266.
   Web of Science ®Google Scholar
• Rogado N, Haas MK, Lawes G, Huse DA, Ramirez AP, Cava RJ. β-Cu3V2O8: magnetic ordering in a spin-1/2 Kagome-staircase lattice. J Phys. 2003;15:907–914.
   Google Scholar
• Zhang S, Sun Y, Li C, Ci L. Cu3V2O8 hollow spheres in photocatalysis and primary lithium batteries. Solid State Sci. 2013;25:15–21.
   Web of Science ®Google Scholar
• Dai J, Lai M, LaFollete RM, Reisner D. Thin film copper vanadium oxide electrodes for thermal batteries. ECS Trans. 2011;33:3–9.
   Google Scholar
• Machida M, Miyazaki Y, Matsunaga Y, Ikeue K. Efficient catalytic decomposition of sulfuric acid with copper vanadates as an oxygen-generating reaction for solar thermochemical water splitting cycles. Chem Commun. 2011;47:9591–9593.
   PubMed Web of Science ®Google Scholar
• Available from: http://www.fplo.de
   Google Scholar
• Koepernik K, Eschrig H. Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme. Phys Rev B. 1999;59:1743–1757.
   Web of Science ®Google Scholar
• Opahle I, Koepernik K, Eschrig H. Full-potential band-structure calculation of iron pyrite. Phys Rev B. 1999;60:14035–14041.
   Web of Science ®Google Scholar
• Eschrig H, Richter M, Opahle I. Relativistic solid state calculations. In: Schwerdtfeger P., editor. Relativistic electronic structure theory: part 2. Applications. Theoretical and computational chemistry. Vol. 13. Amsterdam: Elsevier; 2004. p. 723–776.
   Google Scholar
• Eschrig H, Koepernik K, Chaplygin I. Density functional application to strongly correlated electron systems. J Solid State Chem. 2003;176:482–495.
   Web of Science ®Google Scholar
• Perdew JP, Zunger A. Self-interaction correction to density –functional approximation for many-electron systems. Phys Rev B. 1981;23:5048–5079.
   Web of Science ®Google Scholar
• Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C. Atom, molecules, solids, and surfaces: application of the generalized gradient approximation for exchange correlation. Phys Rev B. 1992;46:6671–6687.
   PubMed Web of Science ®Google Scholar
• Perdew JP, Burke K, Ernzerhof M. Generalized Gradient approximation made simple. Phys Rev Lett. 1996;77:3865–3868.
   PubMed Web of Science ®Google Scholar
• Available from: http://zaufre.quimica.uniovi.es/software.html#gibbs2.
   Google Scholar
• Otero-de-la-Roza A, Luana V. Gibbs2: a new version of the quasi-harmonic model code I Robust treatment of the static data. Comput Phys Commun. 2011;182:1708–1720.
   Web of Science ®Google Scholar
• Otero-de-la-Roza A, Abbasi-Perez D, Luana V. Gibbs2 : a new version of the quasi-harmonic model code. II. Model for solid-state thermodynamics, features and implementation. Comput Phys Commun. 2011;182:2232–2248.
   Web of Science ®Google Scholar
• Otero-de-la-Roza A, Luana V. Equation of states and thermodynamics of solids using empirical corrections in the quasiharmonic approximation. Phys Rev B. 2011;84:184103–184118.
   Web of Science ®Google Scholar
• Murnaghan FD. The compressibility of media under extreme pressure. Proc Natl Acad Sci USA. 1944;30:244–247.
   PubMed Web of Science ®Google Scholar
• Birch F. Finite elastic strain of cubic crystals. Phys Rev. 1947;71:809–824.
   Web of Science ®Google Scholar
• Birch F. Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressure and 300 K. J Geophys Res. 1978;83:1257–1268.
   Web of Science ®Google Scholar
• Poirier J-P, Tarantola A. A logarithmic equation of state. Phys Earth Planet Int. 1998;109:1–8.
   Web of Science ®Google Scholar
• Vinet P, Ferrante J, Smith JR, Rose JH. An universal equation of states for solids. J Phys C. 1986;19:L467–L473.
   Web of Science ®Google Scholar
• Vinet P, Rose JH, Ferrante J, Smith JR. Universal feature of equation of states of solids. J Phys. 1989;1:1941–1963.
   Google Scholar