Monte Carlo Simulations Applied To Alx Gay In1-x-y X Quaternary Alloys (x=as,p,n): A Comparative Study

We develop a different Monte Carlo approach applied to the Ax By C1-x-y D quaternary alloys. Combined with first-principles total-energy calculations, the thermodynamic properties of the (Al,Ga,In) X (X=As, P, or N) systems are obtained and a comparative study is developed in order to understand the roles of As, P, and N atoms as the anion X in the system Alx Gay In1-x-y X. Also, we study the thermodynamics of specific compositions in which AlGaInN, AlGaInP, and AlGaInAs are lattice matched, respectively, to the GaN, GaAs, and InP substrates. We verify that the tendency for phase separation is always towards the formation of an In-rich phase. For arsenides and phosphides this occurs in general for lower temperatures than for their usual growth temperatures. This makes these alloys very stable against phase separation. 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Theoretical Study Of Strain-induced Ordering In Cubic Inxga 1-xn Epitaxial Layers

Chemical ordering in cubic epitaxial InxGa1-xN layers is investigated by combining first-principles pseudo-potential plane-wave total-energy calculations, a local concentration-dependent cluster-based method, and Monte Carlo simulations. It is found that for the unstrained or fully relaxed layers there are no stable ordered structures, indicating the tendency of the alloy to undergo phase separation, in agreement with previous calculations and experiment. The energetics of the InxGal 1-xN layers pseudomorphycally grown on fully relaxed GaN (001) buffers shows that biaxial strain acts as the driving force for chemical ordering in the alloys. 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Microscopic Description Of The Phase Separation Process In Al Xgayin1-x-yn Quaternary Alloys

Ab initio total energy electronic structure calculations are combined with Monte Carlo simulations to study the thermodynamic properties of Al xGayIn1-x-yN quaternary alloys. We provide a microscopic description of the phase separation process by analyzing the thermodynamic behavior of the different atoms with respect to the temperature and cation contents. We obtained, at growth temperatures, the range of compositions for the stable and unstable phases. The presence of Al in InGaN is proven to "catalyze" the phase separation process for the formation of the In-rich phase. Based on our results, we propose that the ultraviolet emission currently seen in samples containing AlInGaN quaternaries arises from the matrix of a random alloy, in which composition fluctuations toward InGaN- and AlGaN-like alloys formation may be present, and that a coexisting emission in the green-blue region results from the In-rich segregated clusters.707732021-073202-4Lemos, V., Silveira, E., Leite, J.R., Tabata, A., Trentin, R., Scolfaro, L.M.R., Frey, T., Lischka, K., (2000) Phys. Rev. Lett., 84, p. 3666. , and references thereinKung, P., Razegui, M., (2000) Opto-Electron. Rev., 8, p. 201Kneissl, M., Treat, D.W., Teepe, M., Miyashita, N., Johnson, N.M., (2003) Appl. Phys. Lett., 82, p. 2386Adivarahan, V., Chitnis, A., Zhang, J.P., Shatalov, M., Yang, J.W., Simin, G., Khan, M.A., Shur, M.S., (2001) Appl. Phys. Lett., 79, p. 4240Yasan, A., McClintock, R., Mayes, K., Darvish, S.R., Zhang, H., Kung, P., Razeghi, M., Han, J.Y., (2002) Appl. Phys. Lett., 81, p. 2151Nagahama, S., Yanamoto, T., Sano, M., Mukai, T., (2001) Jpn. J. Appl. Phys., Part 2, 40, pp. L778Teles, L.K., Furthmüller, J., Scolfaro, L.M.R., Leite, J.R., Bechstedt, F., (2000) Phys. Rev. B, 62, p. 2475Teles, L.K., Scolfaro, L.M.R., Leite, J.R., Furthmüller, J., Bechstedt, F., (2002) J. Appl. Phys., 92, p. 7109Tamulaitis, G., Kazlauskas, K., Jursenas, S., Zukauskas, A., Khan, M.A., Yang, J.W., Zhang, J., Gaska, R., (2000) Appl. Phys. Lett., 77, p. 2136Hirayama, H., Kinoshita, A., Yamabi, T., Enomoto, Y., Hirata, A., Araki, T., Nanishi, Y., Aoyagi, Y., (2002) Appl. Phys. Lett., 80, p. 207Chen, C.H., Chen, Y.F., Lan, Z.H., Chen, L.C., Chen, K.H., Jiang, H.X., Lin, J.Y., (2004) Appl. Phys. Lett., 84, p. 1480Feng, S.W., Cheng, Y.C., Chung, Y.Y., Yang, C.C., Ma, K.J., Yan, C.C., Hsu, C., Jiang, H.X., (2003) Appl. Phys. Lett., 82, p. 1377Yamaguchi, S., Kariya, M., Nitta, S., Kato, H., Takeuchi, T., Wetzel, C., Amano, H., Akasaki, I., (1998) J. Cryst. Growth, 195, p. 309Takayama, T., Yuri, M., Itoh, K., Harris Jr., J.S., (2001) J. Appl. Phys., 90, p. 2358Matsuoka, T., (1998) MRS Internet J. Nitride Semicond. Res., 3, p. 54Marques, M., Teles, L.K., Ferreira, L.G., Scolfaro, L.M.R., Leite, J.R., unpublishedKresse, G., Furthmüller, J., (1996) Comput. Mater. Sci., 6, p. 15Marques, M., Teles, L.K., Scolfaro, L.M.R., Leite, J.R., Furthmüller, J., Bechstedt, F., (2003) Appl. Phys. Lett., 83, p. 890Ferreira, L.G., Wei, S.-H., Zunger, A., (1991) Int. J. Opt. Sens., 5, p. 34Metropolis, N., Rosenbluth, A.W., Rosenbluth, M.N., Teller, A.H., Teller, E., (1953) J. Chem. Phys., 21, p. 1087Cowley, J.M., (1950) J. Appl. Phys., 21, p. 2

Influence Of Miscibility On The Energy-gap Dispersion In Alx Ga1-x N Alloys: First-principles Calculations

We present first-principles calculations of the electronic properties of Alx Ga1-x N alloys. Resulting from a low spinodal decomposition temperature, the miscibility of AlN and GaN at the growth temperatures is very high. Due to a likely low diffusion rate it is possible to prepare the alloy at different configurations with different properties and energy band gaps. The calculated band gaps are found to be mostly dependent on the local order and composition rather than dependent on the global composition. The different gaps investigated here provide an explanation for the discrepancies of the experimental values of the Alx Ga1-x N bowing parameter found in the literature. © 2007 The American Physical Society.753Khan, M.A., Shalatov, M., Maruska, H.P., Wang, H.M., Kuokstis, E., (2005) Jpn. J. Appl. Phys., Part 1, 44, p. 7191. , JAPNDE 0021-4922 10.1143/JJAP.44.7191Shur, M.S., Khan, M.A., (1999) GaN and AlGaN Devices: FETs and Photodetectors, in GaN and Related Materials II, pp. 47-92. , edited by S. J. Pearton (Gordon and Breach, NetherlandsYun, F., Reshchikov, M.A., He, L., King, T., Morkoç, H., Novak, S.W., Wei, L., (2002) J. Appl. Phys., 92, p. 4837. , JAPIAU 0021-8979 10.1063/1.1508420Korakakis, D., Ludvig Jr., K.F., Moustakas, T.D., (1997) Appl. Phys. Lett., 71, p. 72. , APPLAB 0003-6951 10.1063/1.119916Ruterana, P., Saint Jones, G.D., Laügt, M., Omnes, F., Bellet-Amalric, E., (2001) Appl. Phys. Lett., 78, p. 344. , APPLAB 0003-6951 10.1063/1.1340867Gao, M., Lin, Y., Bradley, S.T., Ringel, S.A., Hwang, J., Schaff, W.J., Brillson, L.J., (2005) Appl. Phys. Lett., 87, p. 191906. , APPLAB 0003-6951 10.1063/1.2126127Ferreira, L.G., Wei, S.-H., Zunger, A., (1991) Int. J. Supercomput. Appl., 5, p. 34. , IJSAE9 0890-2720Van De Walle, A., Asta, M., Ceder, G., (2002) CALPHAD: Comput. Coupling Phase Diagrams Thermochem., 26, p. 539. , CCCTD6 0364-5916 10.1016/S0364-5916(02)80006-2Alloy Theoretic Automated Toolkit, , http://cms.northwestern.edu/atat/, "Wang, Y., Perdew, J.P., (1991) Phys. Rev. B, 43, p. 8911. , PRBMDO 0163-1829 10.1103/PhysRevB.43.8911Kresse, G., Furthmüller, J., (1996) Comput. Mater. Sci., 6, p. 15. , CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0Kresse, G., Furthmüller, J., (1996) Phys. Rev. B, 54, p. 11169. , PRBMDO 0163-1829 10.1103/PhysRevB.54.11169Kresse, G., Joubert, D., (1999) Phys. Rev. B, 59, p. 1758. , PRBMDO 0163-1829 10.1103/PhysRevB.59.1758Ferreira, L.G., Marques, M., Teles, L.K., (2006) Phys. Rev. B, 74, p. 075324. , PRBMDO 0163-1829 10.1103/PhysRevB.74.075324Scolfaro, L.M.R., Teles, L.K., Marques, M., Ferreira, L.G., Leite, J.R., (2004) Optoelectronic Devices: III-V Nitride, pp. 455-478. , edited by M. Henine and M. Razeghi (Elsevier Ltd., AmsterdamSökeland, F., Rohlfing, M., Krüger, P., Pollmann, J., (2003) Phys. Rev. B, 68, p. 075203. , PRBMDO 0163-1829 10.1103/PhysRevB.68.075203Kuo, Y.-K., Lin, W.W., (2002) Jpn. J. Appl. Phys., Part 1, 41, p. 73. , JAPNDE 0021-4922 10.1143/JJAP.41.73Liou, B.T., Yen, S.H., Kuo, Y.K., (2005) Appl. Phys. A: Mater. Sci. Process., 81, p. 1459. , APAMFC 0947-8396 10.1007/s00339-005-3236-yVurgaftman, I., Meyer, J.R., Ram-Mohan, L.R., (2001) J. Appl. Phys., 89, p. 5815. , JAPIAU 0021-8979 10.1063/1.136815

Statistical Model Applied To Ax By C1-x-y D Quaternary Alloys: Bond Lengths And Energy Gaps Of Alx Gay In1-x-y X (x=as, P, Or N) Systems

We extend the generalized quasichemical approach (GQCA) to describe the Ax By C1-x-y D quaternary alloys in the zinc-blende structure. Combining this model with ab initio ultrasoft pseudopotential calculations within density functional theory, the structural and electronic properties of Alx Gay In1-x-y X (X=As, P, or N) quaternary alloys are obtained, taking into account the disorder and composition effects. Results for the bond lengths show that the variation with the compositions is approximately linear and also does not deviate very much from the value of the corresponding binary compounds. The maximum variation observed amounts to 3.6% for the In-N bond length. For the variation of band gap, we obtain a bowing parameter b=0.26 eV for the (Ga0.47 In0.53 As)z (Al0.48 In0.52 As)1-z quaternary alloy lattice matched to InP, in very good agreement with experimental data. In the case of AlGaInN, we compare our results for the band gap to data for the wurtzite phase. 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Magnetic Properties Of Gan Mnx Ga1-x N Digital Heterostructures: First-principles And Monte Carlo Calculations

The energetic and magnetic properties of wurtzite GaN Mnx Ga1-x N digital heterostructures are investigated by first-principles total energy calculations, within the spin density-functional theory, and Monte Carlo simulations. In a wurtzite GaN model sample, periodic in the c axis, we replace a GaN monolayer (a plane) by a plane with composition Mnx Ga1-x N, and study its properties for varying the GaN spacer layer thickness and Mn concentration x. The 100% MnN monolayer possesses an antiferromagnetic (AFM) ground state when, in the periodic sample, it is isolated from the other MnN monolayers by more than four GaN spacer layers. The case of submonolayers (x<1) is studied by Monte Carlo simulations based on an Ising Hamiltonian, whose parameters are obtained from ab initio calculations on five configurations. At 700°C, up to the concentration of 8% Mn, the two-dimensional (2D) alloy is stable. 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Phase Stability, Chemical Bonds, And Gap Bowing Of Inx Ga1-x N Alloys: Comparison Between Cubic And Wurtzite Structures

Thermodynamic, structural, and electronic properties of wurtzite Inx Ga1-x N alloys are studied by combining first-principles total energy calculations with the generalized quasichemical approach, and compared to previous results for the zinc-blende structure. Results for bond-lengths, second-nearest- neighbors distances, and bowing parameter are presented. We observed that the wurtzite results are not significantly different from the ones obtained previously for the zinc-blende structure. The calculated phase diagram of the alloy shows a broad and asymmetric miscibility gap as in the zinc-blende case, with a similar range for the growth temperatures, although with a higher critical temperature. We found a value of 1.44 eV for the gap bowing parameter giving support to the recent smaller band gap bowing findings. We emphasize that other theoretical results may suffer from incomplete sets of atomic configurations to properly describe the alloy properties, and experimental findings. 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