Publications

For users to share informations, please inform us your paper in which OpenMX will have made meaningful contribution to the study.

A list of papers in which OpenMX was used.

1. Band-Gap Tuning in Magnetic Graphene Nanoribbons

   K. Sawada, F. Ishii, and M. Saito, Appl. Phys. Express 1, 064004 (2008).

2. Tailoring Magnetic Properties in Transition Metal-Benzene Sandwich Clusters: Ways to Design Molecular Magnets

   H. Weng, T. Ozaki, and K. Terakura J. Phys. Soc. Jpn. 77, 064301 (2008).

3. Modification of the electronic structure in a carbon nanotube with the charge dopant encapsulation

   W. I. Choi, J. Ihm, and G. Kim, Appl. Phys. Lett. 92, 193110 (2008).

4. Formation of silicon-fullerene-linked nanowires inside carbon nanotubes: A molecular-dynamics and first-principles study

   K. Nishio, T. Ozaki, T. Morishita, and M. Mikami, Phys. Rev. B 77, 201401(R) (2008).

5. Elastic properties of amorphous boron suboxide based solids studied using ab initio molecular dynamics

   D. Music and J. M. Schneider, J. Phys.: Condens. Matter 20, 195203 (2008).

6. Selective Oxidation on Metallic Carbon Nanotubes by Halogen Oxoanions

   S.-Mi Yoon, S. J. Kim, H.-Jin Shin, A. Benayad, S. J. Choi, K. K. Kim, S. M. Kim, Y. J. Park, G. Kim, J.-Y. Choi, and Y. H. Lee, J. Am. Chem. Soc. 130, 2610 (2008).

7. Electronic and optical properties of polyicosahedral Si nanostructures: A first-principles study

   K. Nishio, T. Ozaki, T. Morishita, W. Shinoda, and M. Mikami, Phys. Rev. B 77, 075431 (2008).

8. Electronic structures of hexagonal RMnO3 (R=Gd, Tb, Dy, and Ho) thin films: Optical spectroscopy and first-principles calculations

   W. Choi, D. Kim, S. A. Seo, S. Moon, D. Lee, J. Lee, H. Lee, D. Cho, Y. Lee, P. Murugavel, J. Yu, and T. Noh, Phys. Rev. B 77, 045137 (2008).

9. Study on the maximum accuracy of the pseudopotential density functional method with localized atomic orbitals versus plane-wave basis sets

   M. Gusso, J. Chem. Phys. 128, 044102 (2008).

10. Effects of end group functionalization and level alignment on electron transport in molecular devices

    G. Kim, S. Wang, W. Lu, M. B. Nardelli, and J. Bernholc, J. Chem. Phys. 128, 024708 (2008).

11. Performance Estimation of Graphene Field-Effect Transistors Using Semiclassical Monte Carlo Simulation

    N. Harada, M. Ohfuti, and Y. Awano, Appl. Phys. Express 1, 024002 (2008).

12. Theoretical analysis of magnetic coupling in sandwich clusters V_n(C6H6)_{n+1}

    H. Weng, T. Ozaki, and K. Terakura, J. Phys. Soc. Jap. 77, 014301 (2008).

13. Cesium-Filled Single Wall Carbon Nanotubes as Conducting Nanowires: Scanning Tunneling Spectroscopy Study

    S. H. Kim, W. I. Choi, G. Kim, Y. J. Song, G.-H. Jeong, R. Hatakeyama, J. Ihm, and Y. Kuk, Phys. Rev. Lett. 99, 256407 (2007).

14. Effect of Cr substitution for Fe on the spin polarization of Co_2Cr_xFe_{1-x}Si Heusler alloys

    S. V. Karthik, A. Rajanikanth, T. M. Nakatani, Z. Gercsi, Y. K. Takahashi, T. Furubayashi, K. Inomata, and K. Hono, J. Appl. Phys. 102, 043903 (2007).

15. Structure, magnetic property, and spin polarization of Co_2FeAl_xSi_{1-x} Heusler alloys

    T. M. Nakatani, A. Rajanikanth, Z. Gercsi, Y. K. Takahashi, K. Inomata, and K. Hono J. Appl. Phys. 102, 033916 (2007).

16. Ab initio predictions for the effect of disorder and quarternary alloying on the half-metallic properties of selected Co2Fe-based Heusler alloys

    Z. Gercsi and K. Hono, J. Phys.: Condens. Matter 19, 326216 (2007).

17. Quantum confinement induced strain in quantum dots

    X. Zhang, P. Sharma, and H. T. Johnson, Phys. Rev. B 75, 155319 (2007).

18. Single-Layer Model of the Hexagonal Boron Nitride Nanomesh on the Rh(111) Surface

    R. Laskowski, P. Blaha, T. Gallauner, and K. Schwarz, Phys. Rev. Lett. 98, 106802 (2007).

19. Superlattices consisting of "lines" of adsorbed hydrogen atom pairs on graphene

    L. A. Chernozatonski, P. B. Sorokin, E. E. Belova, J. Bruning and A. S. Fedorov, JETP Lett. 85, 77 (2007).

20. Magnetic ordering and exchange interactions in multiferroic GaFeO3

    M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 75, 060404(R) (2007).

21. Continued fraction representation of the Fermi-Dirac function for large-scale electronic structure calculations

    T. Ozaki, Phys. Rev. B 75, 035123 (2007).

22. Electronic structures of Pt clusters adsorbed on (5, 5) single wall carbon nanotube

    D. H. Chi, N. T. Cuong, N. A. Tuan, Y.-T. Kim, T. Mitani, T. Ozaki, and H. Nagao, Chem. Phys. Lett. 432, 213 (2006).

23. O(N) Krylov subspace method for large scale ab initio electronic structure calculations

    T. Ozaki, Phys. Rev. B 74, 245101 (2006).

24. Structural and electronic properties of Ptn (n = 3, 7, 13) clusters on metallic single wall carbon nanotube

    N. T. Cuong, D. H. Chi, Y.-T. Kim, and T. Mitani, phys. stat. sol. (b) 243, 3472 (2006).

25. Metal-semiconductor (semimetal) superlattices on a graphite sheet with vacancies

    L. A. Chernozatonskii, P. B. Sorokin, E. E. Belova, J. Bruning, A. S. Fedorov, JETP Lett. 84, 115 (2006).

26. First-principles calculations of quantum transport in a single molecule

    N. Kobayashi, T. Ozaki, K. Tagami, M. Tsukada, and K. Hirose, Jap. J. App. Phys. 45, 2151 (2006).

27. Synthesis, characterization, and self-assembly of pencil-shaped CoO nanorods

    K. An, N. Lee, J. Park, S. C. Kim, Y. Hwang, J.-G. Park, J.-Y. Kim, J.-H. Park, M. J. Han, J. Yu, and T. Hyeon, J. Am. Chem. Soc. 128, 9753 (2006).

28. Electronic structure and magnetic properties of wurtzite CoO

    M. J. Han and J. Yu, J. Kor. Phys. Soc. 48, 1496 (2006).

29. Contact-structure dependence of transport properties of a single organic molecule between Au electrodes

    H. Kondo, H. Kino, J. Nara, T. Ozaki, and T. Ohno, Phys. Rev. B 73, 235323 (2006).

30. O(N) LDA+U electronic structure calculation method based on the nonorthogonal pseudoatomic orbital basis

    M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 73, 045110 (2006).

31. Effect of alkali-metal adsorption on the conductance of a molecular device

    W. T. Geng, H. Kondo, J. Nara, and T. Ohno, Phys. Rev. B 72, 125421 (2005).

32. Efficient projector expansion for the ab initio LCAO method

    T. Ozaki and H. Kino, Phys. Rev. B 72, 045121 (2005).

33. First-principles calculations of contact effect on quantum transport in carbon nanotubes

    N. Kobayashi, T. Ozaki, and K. Hirose, Physica E 29, 551 (2005).

34. Electronic structure and magnetic properties of small manganese oxide clusters

    M. J. Han, T. Ozaki, and J. Yu, J. Chem. Phys. 123, 34306 (2005).

35. Electronic structure, magnetic interactions, and the role of ligands in Mn_n (n = 4,12) single-molecule magnets

    M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 70, 184421 (2004).

36. Variationally optimized basis orbitals for biological molecules

    T. Ozaki and H. Kino, J. Chem. Phys. 121, 10879 (2004).

37. Numerical atomic basis orbitals from H to Kr

    T. Ozaki and H. Kino, Phys. Rev. B 69, 195113 (2004).

38. Variationally optimized atomic orbitals for large-scale electronic structures

    T. Ozaki, Phys. Rev. B. 67, 155108, (2003).