Publication list of feram

Some papers appear more than once.

Formalism of feram

You must read them.

2. Takeshi Nishimatsu, Masaya Iwamoto, Yoshiyuki Kawazoe and Umesh V. Waghmare:
   "First-principles accurate total-energy surfaces for polar structural distortions of BaTiO₃, PbTiO₃, and SrTiO₃: consequences to structural transition temperatures"
   , Phys. Rev. B
   82
   , 134106/1-9 (2010), doi:10.1103/PhysRevB.82.134106.
1. Takeshi Nishimatsu, Umesh V. Waghmare, Yoshiyuki Kawazoe and David Vanderbilt:
   "Fast molecular-dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian"
   , Phys. Rev. B
   78
   , 104104/1-11 (2008), doi:10.1103/PhysRevB.78.104104.

Important papers related to feram

You'd better read them.

4. T. Hashimoto, T. Nishimatsu, H. Mizuseki, Y. Kawazoe, A. Sasaki and Y. Ikeda:
   "ab initio determination of total-energy surfaces for distortions of ferroelectric perovskite oxides"
   , Jpn. J. Appl. Phys.
   43
   , 6785-6792 (2004), doi:10.1143/JJAP.43.6785. The valley-line method for perovskite-type ferroelectrics is invented in this paper.
3. U.V. Waghmare, E. J. Cockayne, and B. P. Burton:
   "Ferroelectric Phase Transitions in Nano-scale Chemically Ordered PbSc0.5Nb0.5O3 using a First-principles Model Hamiltonian"
   , Ferroelectrics
   291
   , 187 (2003), doi:10.1080/00150190390222682. The first paper in which FFT is used for molecular-dynamics (MD) simulations of ferroelectrics.
2. W. Zhong, D. Vanderbilt, and K. M. Rabe:
   "First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO₃"
   , Phys. Rev. B,
   52
   , 6301-6312 (1995), doi:10.1103/PhysRevB.52.6301. Monte Carlo (MC) Hamiltonian is defined in this paper.
1. R. D. King-Smith and David Vanderbilt:
   "First-principles investigation of ferroelectricity in perovskite compounds"
   , Phys. Rev. B,
   49
   , 5828-5844 (1994), doi:10.1103/PhysRevB.49.5828. Zone-center distortions of perovskite-type ferroelectrics is firstly parametrized in this paper.

Parameters for each material

BaTiO₃

1. Takeshi Nishimatsu, Masaya Iwamoto, Yoshiyuki Kawazoe and Umesh V. Waghmare:
   "First-principles accurate total-energy surfaces for polar structural distortions of BaTiO₃, PbTiO₃, and SrTiO₃: consequences to structural transition temperatures"
   , Phys. Rev. B
   82
   , 134106/1-9 (2010), doi:10.1103/PhysRevB.82.134106.

PbTiO₃

1. Takeshi Nishimatsu, Kenta Aoyagi, Takanori Kiguchi, Toyohiko J. Konno, Yoshiyuki Kawazoe, Hiroshi Funakubo, Anil Kumar and Umesh V. Waghmare:
   "Molecular Dynamics Simulation of 90° Ferroelectric Domains in PbTiO₃"
   , J. Phys. Soc. Jpn.
   81
   , 124702/1-5 (2012), doi:10.1143/JPSJ.81.124702.

KNbO₃

1. Jordan A. Barr and Scott P. Beckman:
   "Electrocaloric response of KNbO₃ from a first-principles effective Hamiltonian"
   , Materials Science and Engineering B
   196
   , 40-43 (2015), doi:10.1016/j.mseb.2015.02.004.

SrTiO₃, (Ba,Sr)TiO₃

1. Takeshi Nishimatsu, Anna Grünebohm, Umesh V. Waghmare, and Momoji Kubo:
   "Molecular Dynamics Simulations of Chemically Disordered Ferroelectric (Ba,Sr)TiO₃ with a Semi-Empirical Effective Hamiltonian"
   , J. Phys. Soc. Jpn.
   85
   , 114714 (2016), doi:10.7566/JPSJ.85.114714.

CsGeBr₃

1. Ravi Kashikar, S. Lisenkov, and I. Ponomareva:
   "Coexistence of polar and antipolar phases in ferroelectric halide perovskite CsGeBr₃"
   , Phys. Rev. B
   109
   , L020101 (2024), doi:10.1103/PhysRevB.109.L020101.

Papers using feram

Published papers in which feram is used.

25. Ravi Kashikar, S. Lisenkov, and I. Ponomareva:
    "Coexistence of polar and antipolar phases in ferroelectric halide perovskite CsGeBr₃"
    , Phys. Rev. B
    109
    , L020101 (2024), doi:10.1103/PhysRevB.109.L020101.
24. Masahiro Sato, Akiko Kumada, Kunihiko Hidaka, Takanori Yasuoka, Yoshikazu Hoshina, Motoharu Shiiki
    "Multi-Scale Modeling of Dielectric Polarization in Polymer/Ferroelectric Composites"
    , IEEE Transactions on Dielectrics and Electrical Insulation
    30
    , 674-680, (2023), doi:10.1109/TDEI.2022.3222746.
25. ...
23. Anna Grünebohm, Madhura Marathe and Claude Ederer:
    "Tuning the caloric response of BaTiO₃ by tensile epitaxial strain"
    , EPL (Europhysics Letters)
    115
    , 47002/1-6 (2016), doi:10.1209/0295-5075/115/47002.
22. Takeshi Nishimatsu, Anna Grünebohm, Umesh V. Waghmare and Momoji Kubo:
    "Molecular Dynamics Simulations of Chemically Disordered Ferroelectric (Ba,Sr)TiO₃ with a Semi-Empirical Effective Hamiltonian"
    , J. Phys. Soc. Jpn.
    85
    , 114714 (2016), doi:10.7566/JPSJ.85.114714.
21. Bingcheng Luo, Xiaohui Wang, Enke Tian, Longwen Wu, and Longtu Li:
    "First-principles effective Hamiltonian simulation of ABO3-type perovskite ferroelectrics for energy storage application"
    , J. Appl. Phys.
    120
    , 074106/1-7 (2016), doi:10.1063/1.4961204.
20. Anna Grünebohm and Takeshi Nishimatsu:
    "Influence of defects on ferroelectric and electrocaloric properties of BaTiO₃"
    , Phys. Rev. B
    93
    , 134101/1-12 (2016), doi:10.1103/PhysRevB.93.134101.
19. Madhura Marathe, Anna Grünebohm, Takeshi Nishimatsu, Peter Entel, Claude Ederer:
    "First principles-based calculation of the electrocaloric effect in BaTiO₃: comparison between direct and indirect methods"
    , Phys. Rev. B
    93
    , 054110/1-9 (2016), doi:10.1103/PhysRevB.93.054110.
18. Anna Grünebohm, Madhura Marathe, Claude Ederer:
    "ab initio phase diagram of BaTiO₃ under epitaxial strain revisited"
    , Appl. Phys. Lett.
    107
    , 102901 (2015), doi:10.1063/1.4930306.
17. Jordan A. Barr and Scott P. Beckman:
    "Electrocaloric response of KNbO₃ from a first-principles effective Hamiltonian"
    , Materials Science and Engineering B
    196
    , 40-43 (2015), doi:10.1016/j.mseb.2015.02.004.
16. Jordan A. Barr, S. P. Beckman and Takeshi Nishimatsu:
    "Elastocaloric Response of PbTiO₃ Predicted from a First-Principles Effective Hamiltonian"
    , J. Phys. Soc. Jpn.
    84
    , 024716 (2015), doi:10.7566/JPSJ.84.024716.
15. Madhura Marathe and Claude Ederer:
    "Electrocaloric effect in BaTiO₃: A first-principles-based study on the effect of misfit strain"
    , Appl. Phys. Lett.
    104
    , 212902 (2014), doi:10.1063/1.4879840.
14. Takeshi Nishimatsu, Jordan A. Barr and S. P. Beckman:
    "Direct molecular dynamics simulation of electrocaloric effect in BaTiO₃"
    , J. Phys. Soc. Jpn.
    82
    , 114605 (2013), doi:10.7566/JPSJ.82.114605.
13. Summayya Kouser, Takeshi Nishimatsu and Umesh V. Waghmare:
    "Ferroelectric domains and diffuse transitions in ultrathin films of PbTiO₃: Effects of strain and electrodes"
    , Phys. Rev. B
    88
    , 064102 (2013), doi:10.1103/PhysRevB.88.064102.
12. Anil Kumar, K. M. Rabe and U. V. Waghmare:
    "Domain formation and dielectric response in PbTiO₃: A first-principles free-energy landscape analysis"
    , Phys. Rev. B
    87
    , 024107 (2013), doi:10.1103/PhysRevB.87.024107.
11. Stephan Geprägs, Matthias Opel, Sebastian T. B. Goennenwein and Rudolf Gross:
    "Giant magnetoelastic effects in BaTiO₃-based extrinsic multiferroic hybrids"
    , Phys. Rev. B
    86
    , 134432 (2012), doi:10.1103/PhysRevB.86.134432.
10. Takeshi Nishimatsu, Kenta Aoyagi, Takanori Kiguchi, Toyohiko J. Konno, Yoshiyuki Kawazoe, Hiroshi Funakubo, Anil Kumar and Umesh V. Waghmare:
    "Molecular Dynamics Simulation of 90° Ferroelectric Domains in PbTiO₃"
    , J. Phys. Soc. Jpn.
    81
    , 124702 (2012), doi:10.1143/JPSJ.81.124702.
9. S. P. Beckman, L. F. Wan, Jordan A. Barr and Takeshi Nishimatsu:
   "Effective Hamiltonian Methods for Predicting the Electrocaloric Behavior of BaTiO₃"
   , Materials Letters
   89
   , 254 (2012), doi:10.1016/j.matlet.2012.08.102.
8. L. Xie, Y. L. Li, R. Yu and Jing Zhu:
   "Dynamic microscopic structures and dielectric response in the cubic-to-tetragonal phase transition for BaTiO₃ studied by first-principles molecular dynamics simulation"
   , J. Appl. Phys.
   109
   , 054101 (2011), doi:10.1063/1.3555587.
7. Anil Kumar and Umesh V. Waghmare:
   "First-principles free energies and Ginzburg-Landau theory of domains and ferroelectric phase transitions in BaTiO₃"
   , Phys. Rev. B
   82
   , 054117 (2010), doi:10.1103/PhysRevB.82.054117.
6. Takeshi Nishimatsu, Masaya Iwamoto, Yoshiyuki Kawazoe and Umesh V. Waghmare:
   "First-principles accurate total-energy surfaces for polar structural distortions of BaTiO₃, PbTiO₃, and SrTiO₃: consequences to structural transition temperatures"
   , Phys. Rev. B
   82
   , 134106 (2010), doi:10.1103/PhysRevB.82.134106.
5. Jaita Paul, Takeshi Nishimatsu, Yoshiyuki Kawazoe and Umesh V. Waghmare:
   "Polarization rotation, switching, and electric-field--temperature phase diagrams of ferroelectric BaTiO₃: A molecular dynamics study"
   , Phys. Rev. B
   80
   , 024107 (2009), doi:10.1103/PhysRevB.80.024107.
4. J. Paul, T. Nishimatsu, Y. Kawazoe and U. V. Waghmare:
   "Polarization switching in epitaxial films of BaTiO₃: A molecular dynamics study"
   , Appl. Phys. Lett.
   93
   , 242905 (2008), doi:10.1063/1.3040326.
3. Takeshi Nishimatsu, Umesh V. Waghmare, Yoshiyuki Kawazoe and David Vanderbilt:
   "Fast molecular-dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian"
   , Phys. Rev. B
   78
   , 104104 (2008), doi:10.1103/PhysRevB.78.104104. This paper is selected as Editors' Suggestion in the journal. FIG. 6(a) is also selected as one of PRB Kaleidoscope Images: September 2008.
2. J. Paul, T. Nishimatsu, Y. Kawazoe and U. V. Waghmare:
   "A first-principles study of phase transitions in ultrathin films of BaTiO₃"
   , Pramana-J. Phys.
   70
   , 263-270 (2008), doi:10.1007/s12043-008-0045-9.
1. Jaita Paul, Takeshi Nishimatsu, Yoshiyuki Kawazoe and Umesh V. Waghmare:
   "Ferroelectric phase transitions in ultrathin films of BaTiO₃"
   , Phys. Rev. Lett.
   99
   , 077601 (2007), doi:10.1103/PhysRevLett.99.077601.

Other related articles

2. Yoshimi Kubota:
   "From the Front Lines of Application Development - feram Developer: Takeshi Nishimatsu"
   , Torrent
   No. 4
   , 8-11 (2012). Torrent No.4 PDF [in Japanese], Torrent No.4 PDF [in English], HTML [in Japanese] and HTML [in English].
1. Takeshi Nishimatsu:
   "Molecular Dynamics Simulations of Hysteresis Loops for Ferroelectric Thin-Film Capacitors"
   , CERAMICS JAPAN
   46
   (June), 456-461 (2011) [in Japanese].