1,720,971 research outputs found
Ab Initio Studies Of Indium Separated Phases In Algainn Quaternary Alloys
No full textIn this work, ab initio total energy electronic structure calculations are combined with Monte Carlo simulations to study microscopically the indium separated phases taking place in Al xGa yIn 1-x-yN quaternary alloys. The presence of aluminum in the InGaN alloy is shown to enhance the phase separation process, compared to the InGaN ternary alloy with the same In compositions. We also observe that even in the stable region of the quaternay alloy there are composition fluctuations towards InGaN- and AlGaN-like alloys formation. From our findings the origin of the emissions which have been observed from AlGaInN quaternary is discussed. © 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.2725082511Nakamura, S., Fasol, G., (1997) The Blue Laser Diode, , Springer, BerlinAmbacher, O., (1998) J. Phys. D: Appl. Phys., 31, p. 2653Pearton, S.J., Zolper, J.C., Shul, R.J., Ren, F., (1999) J. Appl. Phys., 86, p. 1Kung, P., Razegui, M., (2000) Opto-electronics Rev., 8, p. 201Takayama, T., Yuri, M., Itoh, K., Harris Jr., J.S., (2001) J. Appl. Phys., 90, p. 2358Marques, M., Teles, L.K., Ferreira, L.G., Scolfaro, L.M.R., Leite, J.R., Phys. Rev. B, , in pressTeles, L.K., Ferreira, L.G., Leite, J.R., Scolfaro, L.M.R., Kharchenko, A., Husberg, O., As, D.J., Lischka, K., (2003) Appl. Phys. Lett., 82, p. 4274Teles, L.K., Ferreira, L.G., Scolfaro, L.M.R., Leite, J.R., (2004) Phys. Rev. B, 69, p. 245317M. Marques, L. K. Teles, L. G. Ferreira, L. M. R. Scolfaro, and J. R. Leite, unpublishedKresse, G., Furthmüller, J., (1996) Comput. Mat. 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. 890Metropolis, N., Rosenbluth, A.W., Rosenbluth, M.N., Teller, A.H., Teller, E., (1953) J. Chem. Phys., 21, p. 1087Teles, L.K., Scolfaro, L.M.R., Leite, J.R., Furthmüller, J., Bechstedt, F., (2002) J. Appl. Phys., 92, p. 7109Feng, 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. 1377Chen, 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. 148
Influence Of Miscibility On The Energy-gap Dispersion In Alx Ga1-x N Alloys: First-principles Calculations
Full text linkWe 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
Energy Gap And Bond Lengths Of Alxgayin 1-x-yn, Alxgayin1-x-yp And Al Xgayin1-x-yas Quaternary Alloys
No full textWe use the Generalized Quasi-Chemical Approach (GQCA) combined with ab initio ultrasoft pseudopotential calculations within density functional theory in order to obtain the structural and electronic properties of Al xGayIn1-x-yX (X = As, P or N) quaternary alloys in the zincblende structure. Results for the bond lengths show that their variations with composition are approximately linear and that they do not deviate much from the values of the corresponding binary compounds. For the variation of the band gaps, we obtain a bowing parameter b = 0.26 eV for the (Ga0.47In0.53As)z(Al0.48In 0.52As)1-z quaternary alloy lattice matched to InP, in very good agreement with experimental data. In the case of AlGaInN, a bowing parameter of 0.22 eV is obtained for zincblende AlGaInN lattice matched to GaN. © 2007 WILEY-VCH Verlag GmbH & Co. KGaA.42229233Kresse, G., Hafner, J., (1993) Phys. Rev. B, 47, pp. RC558Kresse, G., Furthmüller, J., (1996) Comput. Mater. Sci, 6, p. 15Kresse, G., Furthmüller, J., (1996) Phys. Rev. B, 54, p. 11169Marques, M., Teles, L.K., Ferreira, L.G., Scolfaro, L.M.R., Furthmüller, J., Bechstedt, F., (2006) Phys. Rev. B, 73, p. 235205Teles, 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. 7109Marques, M., Teles, L.K., Scolfaro, L.M.R., Leite, J.R., Furthmüller, J., Bechstedt, F., (2003) Appl. Phys. Lett, 83, p. 890Chen, S.-G., Fan, X.-Q., (1997) J. Phys.: Condens. Matter, 9, p. 3151Davies, J.I., Marshall, A.C., Scott, M.D., Griffiths, R.J.M., (1988) Appl. Phys. Lett, 53, p. 276Olego, D., Chang, T.Y., Silberg, E., Caridi, E.A., Pinczuk, A., (1986) Appl. Phys. Lett, 25, pp. L254Kopf, R.F., Wei, H.P., Perley, A.P., Livescu, G., (1992) Appl. Phys. Lett, 60, p. 2386Cury, L.A., Beerens, J., Praseuth, J.P., (1993) Appl. Phys. Lett, 63, p. 1804Bohrer, J., Krost, A., Bimberg, D.B., (1993) Appl. Phys. Lett, 63, p. 1918Fan, J.C., Chen, Y.F., (1996) J. Appl. Phys, 80, p. 1239Vurgaftman, I., Meyer, J.R., Ram-Mohan, L.R., (2001) Appl. Phys. Rev, 89, p. 581
Phase Separation, Effects Of Biaxial Strain, And Ordered Phase Formations In Cubic Nitride Alloys
No full textThe thermodynamics as well as the energetics and the structural properties of cubic group-III nitrides alloys have been investigated by combining first-principles total energy calculations and cluster expansion methods. In particular results are shown for the ternary In xGa 1-xN and the quaternary Al xGa yIn 1-x-yN alloys. Phase separation is predicted to occur at growth temperatures, for both fully relaxed alloys. A remarkable influence of an external biaxial strain on the phase separation, with the formation of ordered phase structures has been found for the InGaN alloy. These findings are used to clarify the origin of the light emission process in InGaN-based optoelectronic devices. Results are shown for the composition dependence of the lattice constant and of the energy gap in quaternary Al xGa yIn 1-x-yN alloys. © 2004 Elsevier Ltd. All rights reserved.3515357Nakamura, S., (1999) Semic. Sci. Technol., 14, pp. R27Kung, P., Razegui, M., (2000) Opt. Electron. Rev., 8, p. 201Khan, M.A., Kuznia, J.N., Olson, D.T., Schaff, W.J., Burm, J.W., Shur, M., (1995) Appl. Phys. Lett., 65, p. 1121Li, J., Nam, B., Kim, K.H., Lin, J.Y., Jiang, H.X., (2001) Appl. Phys. Lett., 78, p. 61Adivarahan, V., Chitnis, A., Zhang, J.P., Shatalov, M., Yang, J.W., Simin, G., Asif Khan, M., Shur, M.S., (2001) Appl. Phys. Lett., 79, p. 4240Yasan, A., Mcclintock, R., Mayes, K., Darvish, S.R., Kung, P., Razegui, M., (2002) Appl. Phys. Lett., 81, p. 801Nagahama, S., Yanamoto, T., Sano, M., Mukai, T., (2001) Jpn. J. Appl. Phys., 40, pp. L788Madelung, O., (1991) Data in Science and Technology: Semiconductors, , Berlin: SpringerDavydov, V.Y., Klochikhin, A.A., Seisyan, R.P., Emtsev, V.V., Ivanov, S.V., Bechstedt, F., Furthmüller, J., Graul, J., (2002) Phys. Stat. Sol. (b), 229, pp. R1Lemos, V., Silveira, E., Leite, J.R., Tabata, A., Trentin, R., Scolfaro, L.M.R., Frey, T., Lischka, K., (2000) Phys. Rev. Lett., 84, p. 3666Chichibu, S., Azuhata, T., Sota, T., Nakamura, S., (1996) Appl. Phys. Lett., 69, p. 4188Chichibu, S., Azuhata, T., Sota, T., Nakamura, S., (1997) Appl. Phys. Lett., 70, p. 2822O'donnell, K.P., Martin, R.W., Middleton, P.G., (1999) Phys. Rev. Lett., 82, p. 237Husberg, O., Khartchenko, A., As, D.J., Vogelsang, H., Frey, T., Schikora, D., Lischka, K., Leite, J.R., (2001) Appl. Phys. Lett., 79, p. 1243Tabata, A., Teles, L.K., Scolfaro, L.M.R., Leite, J.R., Kharchenko, A., Frey, T., As, D.J., Bechstedt, F., (2002) Appl. Phys. Lett., 80, p. 769Behbehani, M.K., Piner, E.L., Liu, S.X., El-Masry, N.A., Bedair, S.M., (1999) Appl. Phys. Lett., 75, p. 2202Ruterana, P., Nouet, G., Der Stricht, W.V., Moerman, I., Considine, L., (1998) Appl. Phys. Lett., 72, p. 1742Teles, L.K., Furthmüller, J., Scolfaro, L.M.R., Leite, J.R., Bechstedt, F., (2000) Phys. Rev., B62, p. 2475Teles, L.K., Furthmüller, J., Scolfaro, L.M.R., Leite, J.R., Bechstedt, F., (2001) Phys. Rev., B63, p. 085204Teles, L.K., Scolfaro, L.M.R., Furthmüller, J., Leite, J.R., Bechstedt, F., (2002) J. Appl. Phys., 92, p. 7109Teles, L.K., Ferreira, L.G., Leite, J.R., Scolfaro, L.M.R., Kharchenko, A., Husberg, O., As, D.J., Lischka, K., (2003) Appl. Phys. Lett., 82, p. 4274Marques, M., Teles, L.K., Scolfaro, L.M.R., Leite, J.R., Furthmüller, J., Bechstedt, F., (2003) Appl. Phys. Lett., 83, p. 890Kresse, G., Furthmüller, J., (1996) Comput. Mat. Sci., 6, p. 15Kresse, G., Furthmüller, J., (1996) Phys. Rev., B54, p. 11169Silveira, E., Tabata, A., Leite, J.R., Trentin, R., Lemos, V., Frey, T., As, D.J., Lischka, K., (1999) Appl. Phys. Lett., 75, p. 3602Zunger, A., (1994) Handbook of Crystal Growth, 3, p. 998. , Hurle D.T.J.(Ed.), Amsterdam: ElsevierFerreira, L.G., Wei, S.-H., Zunger, A., (1991) Int. J. Supercomp. Appl., 5, p. 34Mcintosh, F.G., Boutros, K.S., Roberts, J.C., Bedair, S.M., Piner, E.L., El-Masry, N.A., (1996) Appl. Phys. Lett., 68, p. 40Aumer, M.E., Leboeuf, S.F., Mcintosh, F.G., Bedair, S.M., (1999) Appl. Phys. Lett., 75, p. 331
Microscopic Description Of The Phase Separation Process In Al Xgayin1-x-yn Quaternary Alloys
Full text linkAb 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
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
Full text linkWe 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. We also obtained a good agreement despite all evidences for cluster formation in this alloy. Finally, a bowing parameter of 0.22 eV is obtained for zinc-blende AlGaInN lattice matched with GaN. © 2006 The American Physical Society.7323Li, J., Nam, K.B., Kim, K.H., Lin, J.Y., Jiang, H.X., (2001) Appl. Phys. Lett., 78, p. 61. , APPLAB 0003-6951 10.1063/1.1331087Adivarahan, V., Chitnis, A., Zhang, J.P., Shatalov, M., Yang, J.W., Simin, G., Asif Khan, M., Shur, M.S., (2001) Appl. Phys. Lett., 79, p. 4240. , APPLAB 0003-6951 10.1063/1.1425453Yasan, A., McClintock, R., Mayes, K., Darvish, S.R., Kung, P., Razegui, M., (2002) Appl. Phys. Lett., 81, p. 801. , APPLAB 0003-6951 10.1063/1.1497709Nagahama, S., Yanamoto, T., Sano, M., Mukai, T., (2001) Jpn. J. Appl. Phys., Part 1, 40, p. 788. , JAPNDE 0021-4922 10.1143/JJAP.40.L788Fujii, T., Nakata, Y., Sigiyama, Y., Hiyiamizu, S., (1986) Jpn. J. Appl. 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Theoretical Study Of Magnetic Properties Of Vn, Crn, Mnn, Fen And Con Under Strain
No full textWe present an ab initio tooled study on magnetic and electronic properties of 3d transition metals mononitrides under hydrostatic and biaxial strain, in wurtzite (w) and zincblende (zb) structure, and find all of them to become half-metallic (HM) under lattice expansion in the zb structure. The first compound to become HM under lattice expansion is MnN, followed by CrN, VN, FeN and CoN, with integer magnetic moments of 4, 3, 2, 5 and 6 μ B, respectively. We investigate the possibility of MBE growing of zb-CrN on cubic GaN. © 2007 American Institute of Physics.89312271228Rao, B.K., Jena, P., (2002) Phys. Rev. Lett., 89, pp. 185504-185511Das, G.P., Rao, B.K., Jena, P., (2004) Phys. Rev. B, 69, p. 214422Miao, M.S., Lambrecht, W.R.L., (2005) Phys. Rev. B, 71, p. 214405Marques, M., Teles, L.K., Scolfaro, L.M.R., Fürthmüller, J., Bechstedt, F., Ferreira, L.G., (2005) Appl. Phys. Lett., 86, p. 164105Kresse, G., Joubert, D., (1999) Phys. Rev. B, 59, p. 1758Wang, Y., Perdew, J.P., (1991) Phys. Rev. B, 43, p. 891
Magnetic And Electronic Properties Of Transition Metal Nitride Strained Layers
No full textWe present a theoretical study with ab initio techniques on magnetic and electronic properties of 3d transition metal mononitrides. We perform the calculations in the wurtzite (w) and the zincblende (zb) structures, and find the tendency of all zb mononitrides to become half-metallic (HM) under hydrostatic strain. MnN, CrN, and VN become HM with integer magnetic moments of 4, 3 and 2 μB, respectively. CrN shows ferromagnetism (FM) throughout the range of our lattice constant calculations, while VN is FM beyond the lattice constant of 4.65 Å. © 2007 WILEY-VCH Verlag GmbH & Co. KGaA.42269271Picossi, S., Antoniella, F., Continenza, A., MoscaConte, A., (2004) Phys. Rev. B, 70, p. 165205Pearton, S.J., Abernathy, C.R., Ren, F., (2006) Gallium Nitride Processing for Electronics, Sensors and Spintronics, , Spinger-Verlag, LondonRao, B.K., Jena, P., (2002) Phys. Rev. Lett, 89, pp. 185504-185511Das, G.P., Rao, B.K., Jena, P., (2004) Phys. Rev. B, 69, p. 214422Kresse, G., Joubert, D., (1999) Phys. Rev. B, 59, p. 1758Monkhorst, H.J., Pack, J.D., (1974) Phys. Rev. B, 13, p. 5188Wang, Y., Perdew, J.P., (1991) Phys. Rev. B, 43, p. 8911Marques, M., Teles, L.K., Scolfaro, L.M.R., Furthmüller, J., Bechstedt, F., Ferreira, L.G., (2005) Appl. Phys. Lett, 86, p. 16410
Ab Initio Study Of Gan/mnxga1-xn Digital Heterostructure
No full textThe energetic and magnetic properties of wurtzite GaN/MnxGa 1-xN digital heterostructures are investigated by first-principles total energy calculations, within the spin density functional theory, and Monte Carlo simulations. At 700°C, up to the concentration of 8% Mn, the 2D alloy is stable. However, above this concentration, there is a strong tendency to the formation of MnN clusters with an AFM ground state defined by ferromagnetic Mn rows coupled antiferromagnetically with other Mn rows. The behavior of the magnetization with temperature is completely different in these two concentration regimes, with the 2D MnN-cluster being very stable, whereas the 2D alloy presents low magnetic transition temperatures. © 2007 American Institute of Physics.89312491250Ohno, H., (1998) Science., 281, p. 951Ohno, H., Shen, A., Matsukura, F., Oiwa, A., Endo, A., Katsumoto, S., Iye, Y., (1996) Appl. Phys. Lett., 69, p. 363Kawakami, R.K., Johnston-Halperin, E., Chen, L.F., Hanson, M., Guebels, N., Speck, J.S., Gossard, A.C., Awschalom, D., (2000) Appl. Phys. Lett., 11, p. 2379Dietl, T., Ohno, H., Matsukura, F., Cibert, J., Ferrand, D., (2000) Science, 287, p. 1019Bergqvist, L., Eriksson, O., Kudrnovský, J., Drchal, V., Korzhavyi, P., Turek, I., (2004) Phys. Rev. Lett., 93, pp. 137202-137211Hory, H., Sonoda, S., Sasaki, T., Yamamoto, Y., Shimizu, S., Suga, K., (2002) Physica B, 324, p. 142. , K. KOverberg, M.E., Abernathy, C.R., Pearton, S.J., Theodoropopoulou, N.A., McCarthy, K.T., Hebarb, A.F., (2001) Appl. Phys. Lett., 79, p. 1312Marques, M., Ferreira, L.G., Teles, L.K., Scolfaro, L.M.R., Furthmüller, J., Bechstedt, F., (2006) Phys. Rev. B, 73, p. 22440
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