Composition-temperature phase diagram of BexZn1−xO from first principles

Abstract Density-functional calculations have been performed to obtain the composition-temperature phase diagram for the BexZn1−xO alloys. Consistent density-functional theory within local density approximation has been employed for relaxing the atomic structures, calculating the enthalpy of formation, and determining the lattice vibrational contributions to the free energy. The results show that lattice vibrations significantly reduce the critical temperature. The predicted phase diagram is consistent with the experimental observation that alloying Mg with BexZn1−xO suppresses phase separation.

[2]  Fähnle,et al.  Ab initio force-constant method for phonon dispersions in alkali metals. , 1995, Physical Review Letters.

[3]  Masashi Kawasaki,et al.  S doping in ZnO film by supplying ZnS species with pulsed-laser-deposition method , 2002 .

[4]  Y. Ryu,et al.  Next generation of oxide photonic devices : ZnO-based ultraviolet light emitting diodes , 2006 .

[5]  R. Thangavel,et al.  First‐principle study of structural stability and electronic properties of Zn1–x Bex O semiconductor alloy , 2007 .

[6]  Antonios Gonis,et al.  Statics and dynamics of alloy phase transformations , 1994 .

[7]  Akira Ohtomo,et al.  MgxZn1−xO as a II–VI widegap semiconductor alloy , 1998 .

[8]  Handong Sun,et al.  A first-principle analysis on the phase stabilities, chemical bonds and band gaps of wurtzite structure AxZn1−xO alloys (A = Ca, Cd, Mg) , 2008, Journal of physics. Condensed matter : an Institute of Physics journal.

[9]  D. Vanderbilt,et al.  Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. , 1990, Physical review. B, Condensed matter.

[10]  J. Kuo,et al.  A theoretical study of thermal stability and electronic properties of wurtzite and zincblende ZnOxS1−x , 2009 .

[11]  Yoshiyuki Kawazoe,et al.  First-Principles Determination of the Soft Mode in Cubic ZrO 2 , 1997 .

[12]  Y. Arakawa,et al.  Atomic structure and phase stability of In x Ga 1 − x N random alloys calculated using a valence-force-field method , 1999 .

[13]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[14]  Tae-Seok Lee,et al.  Excitonic ultraviolet lasing in ZnO-based light emitting devices , 2007 .

[15]  G. Fan,et al.  Theoretical study of BexZn1-xOBexZn1-xO alloys , 2007 .

[16]  Min Han,et al.  Wide-band gap oxide alloy: BeZnO , 2006 .

[17]  Ferreira,et al.  Special quasirandom structures. , 1990, Physical review letters.

[18]  O. Madelung.  Semiconductors: Data Handbook , 2003 .

[19]  Yueguang Lu,et al.  A direct first principles study on the structure and electronic properties of BexZn1−xO , 2007 .