Publication List

Published papers

 

  1. J. Botana and M. S. Miao*, Pressure-stabilized lithium caesides with caesium anions beyond -1 state, Nature Communications, 5, 4861 (2014).

  2. Y. H. Zheng, M. S. Miao, Y.  Zhang, Yuan, T.-Q. Nguyen, and F. Wudl, Striking Effect of Intra- versus Intermolecular Hydrogen Bonding on Zwitterions: Physical and Electronic Properties, J. Am. Chem. Soc. 136, 11614 (1024).

  3. S. H. Lu, Y. C. Wang, H. Y. Liu, M. S. Miao* and Y. M. Ma*, Ultrathin Nanotube self-embedded on diamond (100) surface, Nature Communications, 5, 3666 (2014).

  4. M. S. Miao and R. Hoffmann, High-pressure electrides: a predictive chemical and physical theory, Accounts of Chemical Research, 47, 1311 (2014). ACS Editor’s choice.

  5. M. S. Miao, S. Yarbro, P. T. Barton, and R. Seshadri, Electron affinities and ionization energies of Cu and Ag delafossite compounds: A hybrid functional study, Phys. Rev. B. 89 (2014) 045306(1–8).

  6. A. Krishnapriyan, P. T. Barton, M. S. Miao, and R. Seshadri, First-principles study of band alignments in the p-type hosts BaM2X2 (M = Cu, Ag; X = S, Se), J. Phys. Condens. Matter 26 (2014) 155802(1–6).

  7. M. S. Miao, Cs in high oxidation states and as a p-block element, Nature Chemistry, 5, 846-852 (2013).

  8. D. Zhang, W. Lou, M. S. Miao, S. -C Zhang and K. Chang, Interface-induced Topological Insulator Transition in GaAs/Ge/GaAs Quantum Wells, Phys. Rev. letts. 111, 156402 (2013). 

  9. C. Lu, M. S. Miao and Y. Ma, Structure evolution of cabon dioxide under high pressures, J. Am. Chem. Soc. 135, 14167 (2013).

  10. M. S. Miao, Cs in high oxidation states and as a p-block element, Nature Chemistry, 2013 October issue

  11. M. S. Miao, J. Brgoch, A. Krishnapriyan, A. Goldman, J. A. Kurzman and R. Seshadri, On the stereochemical inertness of the auride lone pair: ab initio studies of AAu (A=K, Rb, Cs), Inorg. Chem. 52, 8183 (2013).

  12. M. S. Miao, Q. M. Yan and C. G. Van de Waal, Electronic structure of a single-layer InN quantum well in a GaN matrix, Appl. Phys. Lett. 102, 102103 (2013).

  13. M. S. Miao, Q. M. Yan, C. G. Van de Walle, W. K. Lou, L. L. Li, K. Chang, Polarization-Driven Topological Insulator Transition in a GaN/InN/GaN Quantum Well, Phys. Rev. Lett. 109, 186803 (2012).

  14. Y. C. Wang, M. S. Miao, J. Lv, L. Zhu, K. T. Yin, H. Y. Liu, and Y. M. Ma, An effective structural prediction method for layered materials based on 2D particle swarm optimization algorithm, J. Chem. Phys. 137, 224108 (2012).

  15. F. Peng, M. S. Miao, H. Wang, Q. Li, Y. M. Ma, Predicted lithium-Boron compounds under pressure, J. Am. Chem. Soc. 134, 18599 (2012).  

  16. T. V. Pho, J. D. Yuen, J. A. Kurzman, B. G. Smith, M. S. Miao, W. T. Walker, R. Seshadri and F. Wudl, N-Alkyldinaphthocarbazoles, Azaheptacenes, for Solution-Processed Organic Field-Effect Transistors, J. Am. Chem. Soc. 134, 18185 (2012).

  17. X. L. Wang, Y. C. Wang, M. S. Miao, X. Zhong, J. Lv, T. Cui, J. F. Li, L. Chen, C. J. Pickard, Y. M. Ma, Phys. Rev. Lett. 109, 175502 (2012).

  18. J. E. Gouglas, C. S. Birkel, M. S. Miao, C. J. Torbet, G. D. Stuky, T. M. Pollock, R. Seshadri, Enhanced thermoelectric properties of bulk TiNiSn via formation of a TiNi2Sn second phase, Appl. Phys. Lett. 101, 183902 (2012).

  19. M. S. Miao and R. Seshadri, Rh2O3 versus IrO2: Relativistic effects and the stability of Ir4+, J. Phys. Cond. Matt. 24, 215503 (2012)

  20. M. S. Miao and W. R. L. Lambrecht, Single well or double well: a first principles study of 8H inclusion in 4H SiC polytypes, Phys. Rev. B 85, 205318 (2012).

  21. J. A. Kurzman, M. S. Miao And R. Seshadri, Hybrid functional electronic structure of PbPdO2, a small gap semiconductor, J. Phys. Cond. Matt. 46, 465501 (2011).

  22. P. G. Moses, M. S. Miao, C. G. Van de Walle, Band gaps and band alignments for AlN, GaN, InN, and InGaN, J. Chem. Phys. 134, 084703 (2011).

  23. L. Gordon, M. S. Miao, S. Chowdhury, M. Higashiwaki, U. K. Mishra, and C. G. Van de Walle, Distributed surface donor states and the two-dimentional electron gas in AlGaN/GaN heterojunction, J. Phys. D. 43, 505501 (2010).

  24. S. Limpijumnong, L. Gordon, M. S. Miao, A. Janotti, C. G. Van de Walle, Alternative sources of p-type conduction in acceptor-doped ZnO, Appl. Phys. Lett. 97, 072112 (2010).

  25. M. Higashiwaki, S. Chowdhury, M. S. Miao, B. L. Swenson, C. G. Van de Walle, U. K. Mishra, Distribution of surface donor states on etched AlGaN in AlGaN/GaN heterostructures, J. Appl. Phys. 108, 063719 (2010).

  26. M. S. Miao, J. R. Weber, and C. G. Van de Walle, Oxidation and the origin of the two-dimensional electron gas in AlGaN/GaN heterostructures; J. Appl. Phys. 107, 123713 (2010).

  27. M. S. Miao, P. G. Moses, J. R. Weber, A. Janotti and C. G. Van de Walle, Effects of surface reconstructions on oxygen adsorption at AlN polar surfaces, Europhys. Lett. 89, 56004(2010).

  28. M. S. Miao, A. Janotti, and C. G. Van de Walle, Reconstructions and origin of surface states on AlN polar and nonpolar surfaces; Phys. Rev. B 80, 155319 (2009).

  29. M. S. Miao, Z. A. Dreger, J. M. Winey and Y. M. Gupta, First principles study of vibrational structure of a-RDX under hydrostatic pressure, J. Phys. Chem. 112, 12228 (2008).

  30. J. E. Patterson, Z. A. Dreger, M. S. Miao and Y. M. Gupta, Shock wave induced chemical decomposition of RDX single crystal: time resolved spectroscopy, J. Phys. Chem. 112, 7374 (2008).

  31. M. S. Miao, Z. A. Dreger, J. E. Patterson and Y. M. Gupta, Shock wave induced chemical decomposition of RDX single crystals: quantum chemistry calculations, J. Phys. Chem. 112, 7383 (2008).

  32. M. S. Miao and W. R. L. Lambrecht, Effects of vacancies and impurities on the relative stability of rocksalt and zincblende st6ructures for MnN, Phys. Rev. B 76, 195209 (2007).

  33. M. S. Miao and W. R. L. Lambrecht, Electronic structure of 3C inclusions in 4H SiC, J. Appl. Phys. 101, 103711 (2007).

  34. W. R. L. Lambrecht and M. S. Miao, Electronic driving force for stacking fault expansion in 4H-SiC, Phys. Rev. B 73, 155312 (2006).

  35. X. Jiang, M. S. Miao and W. R. L. Lambrecht, Theoretical study of the phosphorous vacancy in ZnGeP2,  Phys. Rev. B 73, 193203 (2006).

  36. M. S. Miao and W. R. L. Lambrecht, Electronic Structure and magnetic properties of transitional metal doped 3C and 4H silicon carbide, Phys. Rev. B74, 235218 (2006).

  37. M. S. Miao, Aditi Herwadkar and W. R. L. Lambrecht, Electronic structure and magnetic properties of Mn3GaN precipitates in Ga1-xMnxN, Phys. Rev. B, 72, 033204 (2005).

  38. M. S. Miao and W. R. L. Lambrecht, Effects of biaxial strain on stability and half-metallicity of Cr and Mn pnictides and chalcogenides in the zinc-blende structure, Phys. Rev. B, 72, 064409 (2005). 

  39. M. S. Miao and W. R. L. Lambrecht, Structure and magnetic properties of MnN, CrN and VN under volume expansion,  Phys. Rev. B, 71, 214405 (2005).

  40. M. S. Miao and W. R. L. Lambrecht, The effects of biaxial strain on stability and half-metallicity of zinc blende CrSb, J. Appl. Phys. 97, 10D309 (2005).

  41. W. R. L. Lambrecht, M. S. Miao and P. Lukashev, Magnetic properties of transition metal nitride, J. Appl. Phys. 97, 10D306 (2005).

  42. M. S. Miao, P. Lukashev, A. Herwadkar, and W. R. L. Lambrecht, Crystal structure, electronic structure and magnetism of transition metal nitrides, Phys. Status Solidi C(2), 2516 (2005).

  43. M. S. Miao and W. R. L. Lambrecht, Stability and half-metallicity of transition metal pnictides in tetrahedrally bonded  structures, Phys. Rev. B 71, 064407 (2005).

  44. M. S. Miao and W. R. L. Lambrecht, Universal transition state for high-pressure zincblende to rocksalt phase transitions, Phys. Rev. Lett., 94, 225501 (2005).

  45. X. Jiang, M. S. Miao and W. R. L. Lambrecht, Theoretical study of cation related point defects in ZnGeP2, Phys. Rev. B, 71, 205212 (2005).

  46. M. S. Miao and W. R. L. Lambrecht, Electronic structure of thin hetercrystalline superlattices in SiC and AlN, Phys. Rev. B 68, 155320 (2003).

  47. W. R. L. Lambrecht , Margarita Prikhodko, and M. S. Miao Electronic structure and magnetic interactions in MnN and Mn3N2, Phys. Rev. B 68, 174411 (2003).

  48. M. S. Miao and  W. R. L. Lambrecht  Magnetic properties of substitutional 3d transition metal impurities in silicon carbide, Phys. Rev. B 68, 125204 (2003).

  49. M. S. Miao, V. E. Van Doren, and  J. L. Martins Density functional study of high-pressure properties and molecular dissociations of halogen molecular crystals,  Phys. Rev. B 68, 094106 (2003).

  50. M. S. Miao and W. R. L. Lambrecht  Unified path for high-pressure transitions of SiC polytypes to the rocksalt structure,  Phys. Rev. B 68, 092103 (2003).

  51. M. S. Miao and  W. R. L. Lambrecht  Unified path for high-pressure transitions of SiC polytypes to the rocksalt structure,  Phys. Rev. B 68, 092103 (2003).

  52. M. Prikhodko, M. S. Miao, and W. R. L. Lambrecht   Pressure dependence of sound velocities in 3C-SiC and their relation to the high-pressure phase transition Phys. Rev. B 66, 125201 (2002)

  53. M. S. Miao, M. Prikhodko and W. R. L. Lambrecht, Changes of the geometry and band structure of SiC along the orthorhombic high-pressure transition path between the zinc-blende and rocksalt structures, Phys. Rev. B  66, 064107 (2002).

  54. M. S. Miao, M. Prikhodko and W. R.L. Lambrecht, Comment on ‘orthorhombic intermediate state in the zinc blende to rocksalt transformation path of SiC at high pressure’, Phys. Rev. Lett. 88, 189601 (2002).

  55. M. Prikhodko, M. S. Miao, and W. R. L. Lambrecht   Pressure dependence of sound velocities in 3C-SiC and their relation to the high-pressure phase transition Phys. Rev. B 66, 125201 (2002)

  56. M. S. Miao, M. Prikhodko and W. R. L. Lambrecht, Changes of the geometry and band structure of SiC along the orthorhombic high-pressure transition path between the zinc-blende and rocksalt structures, Phys. Rev. B  66, 064107 (2002).

  57. M. S. Miao, M. Prikhodko and W. R.L. Lambrecht, Comment on ‘orthorhombic intermediate state in the zinc blende to rocksalt transformation path of SiC at high pressure’, Phys. Rev. Lett. 88, 189601 (2002).

  58. M. S. Miao, The partitioning of Thomas-Fermi, von Weizsacker and Dirac density functionals, J. Phys. A: Math Gen. 34, 8171(2001).

  59. H. O. Desseyn, K. Clou, R. Keuleers, M. S. Miao, V. E. Van Doren, N. Blaton, The effect of pressure and temperature on the vibrational spectra of different hydrogen bonded systems, Spectrochim. Acta Part A 57: (2) 231-246 (2001).

  60. M. S. Miao, M. –L. Zhang, V. E. Van Doren, C. Van Alsenoy, J. L. Martins, Density functional calculations on the structure of crystalline polyethylene under high pressure, J. Chem. Phys.  115(24), 11317(2001).

  61. M. S. Miao, S. Limpijumnong, W. R. L. Lambrecht, Stacking fault band structure in 4H SiC and its impact on electronic devices, App. Phys. Lett. 79(26)4360(2001).

  62. M. S. Miao, Density functional derivatives from exact orbital functionals,  Chem. Phys. Lett. 324(5-6), 447(2000)

  63. M. S. Miao, A Direct Derivation of Optimized Effective Potential using the orbital perturbation theory, Philos. Mag. B 80, 409-419(2000).

  64. M. L. Zhang, M. S. Miao, A. Peeters, et al.     LDA calculations of the Young's moduli of polyethylene and six polyfluoroethylenes     Solid State Commun. 116: (6) 339-343 2000

  65. M. S. Miao, M. L. Zhang, V. E. Van Camp, V. E. Van Doren, J. J. Ladik and J. W. Mintmire, A LDA calculation of the conformation and electronic structure of polyfluoroethylenes, J. Phys. Chem.  A 104, 6809 (2000).

  66. M. S. Miao, V. E. Van Doren, R. Keuleers, H. O. Desseyn, C. Van Alsenoy and J. L. Martins, Density functional studies on the structure of crystalline urea under high pressure, Chem. Phys. Lett., 316(3-4), 297-302(1999).

  67. M. L. Zhang, M. S. Miao, V. E. Van Doren, J. J. Ladik and J. W. Mintmire, Calculation of the total energy per unit cell and of the band structures of the five nucleotide base stacks using the local density approximation, J. Chem. Phys., 111(18), 8696-8700(1999).

  68. M. S. Miao, P. E. Van Camp, V. E. Van Doren, J. J. Ladik and J. W. Mintmire, First-principle calculation of the conformation and electronic structure of polyparaphenylene, J. Chem. Phys. 109, 9623(1998).

  69. M. S .Miao, V. E. Van Doren, P. E. Van Camp, G. Straub, LDA and tight-binding: total energy calculations of polyparaphenylene, Comput. Mat. Sci. 10, 362(1997).

  70. M. S. Miao, P. E. Van Camp, V. E. Van Doren, J. J. Ladik and J. W. Mintmire, An LDA calculation of the conformation and electronic structure of polytetrafluoroethylene, Int. J. Quant. Chem. 64, 243, 1997.

  71. M. S. Miao, P. E. Van Camp, V. E. Van Doren, J. J. Ladik and J. W. Mintmire, Conformational and electronic structure of polyethylene: a density-functional approach, Phys. Rev. B 54, 10430(1996).

 

Peer Reviewed Proceedings

 

  1. M. S. Miao and W. R. L. Lambrecht, Electronic and magnetic properties of transition metal doped silicon carbide in different polytypes, proceedings of ICSCRM 2005 conference Pittsburgh, PA.

  2. M. S. Miao and W. R. L. Lambrecht, Stacking Faults and 3C quantum wells in hexagonal SiC polytypes, proceedings of ICSCRM 2005 conference Pittsburgh, PA.

  3. X. S. Jiang, M. S. Miao and W. R. L. Lambrecht, Electronic structure of native defects in ZnGeP2, MRS 2003 Fall Meeting Proceedings.

  4. M. S. Miao and W. R. L. Lambrecht, Magnetic properties of SiC doped with transition metals, proceedings of MRS 2001 Fall meeting.

  5. M. S. Miao, J. L. Martins, V. E. Van Doren, Density Functional calculations on crystalline halogens under high pressures, Proceedings of Airapt99 Hawaii, ‘Science and Technology of High-Pressure research’..

  6. M. S. Miao, P. E. Van Camp, V. E. Van Doren, J. J. Ladik and J. W. Mintmire, Euromat 97 PROCEEDINGS.