Activity of computational material science at [Top]

Application of the first-principles molecular dynamics(FPMD)

  1. Study of alkali(Li, Na, K) adsorbed Si(001) surface systems. (Na,K)/Si(001) paper. (1990-1992)
  2. Study of SiO2(stishovite, CaCl2 and alpha-PbO2 structures) with a structural phase transition induced by pressure. (Implemented a stress calculation[originated from O. H. Nielsen and R. M. Martin, Phys .Rev. B32, 3792(1985)] in our code.)(1992)
  3. Study of hydrogen adsorbed C(001) surfaces.(1993-1994)
  4. Study of BCN systems.(1994-)
  5. Study of transition metal carbide surface systems(TiC, NbC, HfC(001)-1x1, 4/9, 1998, ZrC, TaC(001)-1x1, 6/24, 1998) and investigate an effect of PCC for transition metals.(1996-)
    Reference: K. Kobayashi, Jpn. J. Appl. Phys. Vol. 39, No. 7B (2000) 4311.
  6. Study of transition metal nitride surface systems(TiN, ZrN, NbN, HfN, TaN(001)-1x1)(1999-)
    Reference: K. Kobayashi, ISSI-PDSC2000(title: "First-Principles Study of the Electronic Properties of Transition Metal Nitride Surfaces"), Surface Science 493 (2001) 665 [DOI: 10.1016/S0039-6028(01)01280-8](*).
  7. To calculate TiN/MgO interfaces(2014-)
    [1]K. Kobayashi, N. Kobayashi, and K. Hirose, "First-Principles Study of TiN/MgO Interfaces", e-J. Surf. Sci. Nanotech., 12 (2014) 230 - 237 (ACSIN-12 & ICSPM21) [DOI: 10.1380/ejssnt.2014.230]
    [2]K. Kobayashi, H. Takaki, N. Kobayashi, and K. Hirose, "Electronic Band Structure of Various TiN/MgO Superlattices", JPS Conf. Proc. 5 (2015) 011013 (CSW2014).
    [3]Hirokazu Takaki, Kazuaki Kobayashi, Masato Shimono, Nobuhiko Kobayashi and Kenji Hirose, "First-principles calculations of thermoelectric properties of TiN/MgO superlattices - the route for enhancement of thermoelectric effects in artificial nanostructures", J. Appl. Phys. 119 (2016) 014302.
    [4]Kazuaki Kobayashi, Hirokazu Takaki, Masato Shimono, Nobuhiko Kobayashi, and Kenji Hirose, "Electronic band structure of TiN/MgO nanostructures", Jpn. J. Appl. Phys. 56[4S] (2017) 04CK06 (Special issue).
    [5]Hirokazu Takaki, Kazuaki Kobayashi, Masato Shimono, Nobuhiko Kobayashi, and Kenji Hirose, "Enhancement of thermoelectric properties in surface nanostructures", J. Electron. Mater. 46[10], 5593 - 5598 (2017).
    [6]Kazuaki Kobayashi, Hirokazu Takaki, Masato Shimono, Nobuhiko Kobayashi, and Kenji Hirose, "Electronic Band Structure of TiN/MgO-4x4 and 5x5 Nanostructures", Jpn. J. Appl. Phys. 58[SB] (2019) SBBH06 (Special issue).
    [7]Kazuaki Kobayashi, Hirokazu Takaki, Masato Shimono, Nobuhiko Kobayashi, and Kenji Hirose, "Electronic and Lattice Properties of Nanostructured TiN/MgO and ScN/MgO Superlattices", Jpn. J. Appl. Phys. 60[SE] (2021) SE1006 (Special issue).
  8. To calculate bulk systems of TiC, NbC, TaC, HfC, OsC(4/9, 1998), ZrC(6/24, 1998)[results](png, about 5.4KB) and to avoid ghost bands in band structures of them.(1998-)
  9. To calculate bulk systems of TiN, ZrN, NbN, HfN, TaN.(1999-)
  10. To calculate bulk systems of MgB2(under hydrostatic and c-axis compression, K. Kobayashi and K. Yamamoto, J. Phys. Soc. Jpn., Vol. 70, No. 7 (2001) 1861.: Preprint).(2001-)
  11. To calculate bulk systems of MgB2(under a,b-axis compression, K. Kobayashi and K. Yamamoto, J. Phys. Soc. Jpn, Vol. 71, No. 2 (2002) 397.(2001-)
    Related paper: K. Kobayashi, M. Arai and K. Yamamoto, J. Phys. Soc. Jpn. 72, No. 11 (2003) 2886.
  12. To calculate bulk systems of LiBC and related compounds (under a,b-axis compression, K. Kobayashi and M. Arai, Physica C 388 - 389 (2003) 201 - 202 [LT23]).(2002-)
    K. Kobayashi and M. Arai, "Lattice Anomaly of LiBC and Related Compounds under Anisotropic Compression", Journal of the Physical Society of Japan, Vol. 72, No. 2 (2003) 217.
    Related compounds: HBC, MgB(h-BN) <-- Hypothetical compounds
    Reference: K. Kobayashi and M. Arai, Mater. Trans., Vol. 45, No. 5 (2004) 1465 - 1468 [MgB(h-BN)].
  13. To calculate various hexagonal BN phases, K. Kobayashi, K. Watanabe and T. Taniguchi, "First-principles study of various h-BN phases", Journal of the Physical Society of Japan, Vol. 76, No. 10 (2007) 104707.(2006-)
  14. To calculate 5H-BN and related polytypes, K. Kobayashi and S. Komatsu, "First-principles study of 5H-BN", Journal of the Physical Society of Japan, Vol. 76, No. 11 (2007) 113707.(2002-)
  15. To calculate 2H, 3H(=3C), 4H, 5H and 6H polytypes for BN, SiC and AlN, K. Kobayashi and S. Komatsu, "First-principles study of BN, SiC, and AlN polytypes", Journal of the Physical Society of Japan, Vol. 77, No. 8 (2008) 084703.(2007-)
  16. To calculate 10H-BN and 10H-AlN, K. Kobayashi and S. Komatsu, "First-principles study of 10H-BN and 10H-AlN", Journal of the Physical Society of Japan, Vol. 78, No. 4 (2009) 044706.(2008-)
  17. To calculate 30H-BN, K. Kobayashi and S. Komatsu: "First-Principles Study of 30H-BN polytypes", Materials Transactions, Vol. 51, No. 9 (2010) 1497.(2009-)
  18. To calculate 6H-AlN under various pressure conditions, K. Kobayashi and S. Komatsu, "First-Principles Study of 6H-AlN under various pressure conditions", J. Phys.: Conf. Ser. 215, 012111(2010).(2009-)
  19. To calculate 8H-SiC, 10H-SiC, 12H-SiC and 18H-SiC, K. Kobayashi and S. Komatsu, "First-Principles Study of 8H-, 10H-, 12H-, and 18H-SiC Polytypes", Journal of the Physical Society of Japan, Vol. 81, No. 2 (2012) 024714.(2011-)
  20. To calculate 20H-SiC, 30H-AlN and 48H-BN, K. Kobayashi and S. Komatsu, "First-Principles Study of Various BN, SiC, and AlN polytypes", Trans. MRS-J, Vol. 37, 583-588 (2012)[IUMRS-ICEM2012].(2012-)
  21. To calculate 4H-AlBN, 4H-AlAsN, 4H-AlPN, 2H-, 3H-, 5H, 6H-, and 12H-AlBN, 3x2H-AlBN, K. Kobayashi and S. Komatsu, "First-Principles Study of AlBN and Related Polytypes", Trans. MRS-J, Vol. 38[3], 485-492 (2013).(2011-)
  22. To calculate Si- and Te-doped CoSb3 compounds.(2016-)
    [1]A. U. Khan, K. Kobayashi, D. Tang, Y. Yamauchi, K. Hasegawa, M. Mitome, Y. Xue, B. Jiang, K. Tsuchiya, D. Golberg, Y. Bando, and T. Mori, "Nano-micro-porous skutterudites with 100% enhancement in ZT for high performance thermoelectricity", Nano Energy, 31, 152 - 159 (2017).
    [2]Kazuaki Kobayashi, Atta Ullah Khan, and Takao Mori, "Electronic structures of Si- and Te-doped CoSb3 compounds under high pressures", Jpn. J. Appl. Phys. 56[5S3] (2017) 05FB07 (Special issue).
    [3]Kazuaki Kobayashi, Hirokazu Takaki, Masato Shimono, Hiroyuki Ishii, Nobuhiko Kobayashi, Kenji Hirose and Takao Mori, "Electronic and magnetic properties of CoSb3, Cr-doped CoSb3, and related compound thin films", Jpn. J. Appl. Phys. 62 (2023) SC1046 (Special issue) [Related thin films].
    [4]Kazuaki Kobayashi, Hirokazu Takaki, Masato Shimono, Hiroyuki Ishii, Nobuhiko Kobayashi, Kenji Hirose, Naohito Tsujii and Takao Mori, "First-principles study of Fe2VAl and Fe2VAl/Si thin films and their magnetic properties", Jpn. J. Appl. Phys. 61 (2022) SL1013 (Special issue) [Related thin films].
  23. To calculate a hypothetical hexagonal layered compound of C6B2 and related compounds, K. Kobayashi, Y. Zenitani and J. Akimitsu, "First-Principles Study of C6B2", Physica C, Vol. 426-431, Part 1. (2005) 374 - 380 [ISS2004]. (2004-)
    Related compounds: AlC2, MgC2, LiC2, LiB2, C6M2 (M = B, Al, Mg, Li)
    Reference: K. Kobayashi, M. Arai and K. Yamamoto, Mater. Trans., Vol. 47, No. 11 (2006) 2629 - 2637.
    Reference2: K. Kobayashi, M. Arai and K. Yamamoto, "First-principles study of C6B2 and related compounds", in proceedings of IWSDRM2005 (STAM, Vol. 7, Supplement 1 (2006) 71-77).
  24. Study of electronic properties for Ga and In under high pressure conditions.(1996-)
  25. Study of electronic properties for Tl under high pressure conditions.(6/24,1997-)
  26. Trying to construct SIC(Self-Interaction Correction)-pseudopotentials[refer to D. Vogel, P. Krueger and J. Pollmann, Phys. Rev. B54, 5495(1996)](3/25, 1997-).
  27. Study of alpha-Sn/InSb(111)A and (011) interfaces (This work is mainly performed by Prof. Yamamoto).(1995-)
  28. Study of TaB2(0001) and HfB2(0001) surfaces(This work is mainly performed by Prof. Yamamoto).(1998-)
  29. Construct the pseudopotential database (NCPS95).(1995-)
    Now preparing NCPS95,97.(1997-)
  30. Construct new pseudopotentials for Au, Ir, Po, Pt, Ta, W(New, 10/7 1996),Os, Pb, Re(New2, 10/31 1996), Hf, Hg, Tl, Cs, Bi, Ti (3p, tentative).
  31. Construct modified pseudopotentials for 3d,4d and 5d transition metals to implement the partial core correction [to see the reference[6] in readmee.html](-3/6, 1997).
  32. Construct modified some pseudopotentials of transition and noble metals in order to improve lattice properties(4/15,1999)
  33. Constructing a new pseudopotential database (NCPS95,97,2K), 11/16,1999, Give up to make NCPS98].
    [NCPS97] (Incorrect version for Eu pseudopotential, png file)(1996-)
    [Reference]
    (NCPS97)K. Kobayashi, Computational Material Science 14 (1999) 72.
    (NCPS2K)K. Kobayashi, MATERIALS TRANSACTIONS, Vol. 42, No. 11 (2001) 2153.
  34. Implementation of GGA[PBE](1998-)
  35. Development, Parallelization and Improvement a code[revpe_d.f](large file, in Japanese,Forbidden to redistribute) of the electronic structure calculation(1989-)
  36. To Develop and Maintain the author's web [pages](1: BackUp).(from 2/18, 2000, [Origin{=www.nirim.go.j/~kobayak/}: from 5/23, 1996, Closed])
  37. To Develop and Maintain the author's web [pages](2: Main).(from 9/11, 2001)
  38. To Develop and Maintain the author's web [pages](3).(from 4/14, 2002)

Using a vector-parallel type supercomputer systems

The author attempted to construct a parallel code for the first-principles molecular dynamics method at VPP500. Already, parallelized programs as for loops of k-points or band index have been coded. As for k-points parallel, a performance of 8 PE parallel is 5 or 6 times as fast as that of 1 PE(1CPU) for the code of non-local s, p version. In the code of non-local s,p and d version, the performance is slightly down to 5 times. On the other hand for band index palallel, a performance of 8 PE parallel is about 4 or 5 times as fast as that of 1 PE(1CPU) for the code of non-local s, p version. More detailed information (author's and other member's works, performance of parallel codes, etc) is described at the activity report for VPP500[3] at ISSP(1996).
In 4/9, 1997, the active report for VPP500 at ISSP(1997) is available[4].
The active report[5] for VPP500 at ISSP(1997) is available (4/9, 1998).
The active reports[7] for VPP500 at ISSP(1998,1999) is available (5/17, 2000).
In 11/13, 1996, coding for a new band index parallelized program for non-local s, p and d version has just finished and testing at CCSE(see below).

The author also used computer resources of Center for Promotion of Computational Science and Engineering(CCSE). In this center, there is a variety of type super(parallel) computers (Fujitsu VPP300, NEC SX4, Cray T94, Hitachi SR2200, IBM SP2, etc.). Mainly, the author used VPP300 vector parallel supercomputer for electronic structure calculations of 5d transition metals etc in order to construct new norm-conserving pseudopotential database(NCPS97: NCPS2K at present). Present important task is to transfer author's VPP parallel code to other computers' parallel codes. However, there are no man-power and no time.

(7/30, 1997), the author is trying to parallelize the FPMD code on SX4 (with cooperative work of CCSE).

(4/15, 1999), the author is trying to parallelize the FPMD code by using OpenMP on a SMP environment(with appreciation for COMPAQ and SGI).

(5/17, 1999), the computer system at ISSP has been replaced with SR8000/60 model F1(Hitachi) and SGI 2800/384(SGI).

More detailed description for [VPP][SX4][OpenMP] for parallelizing the FPMD program(in Japanese).
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