-
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"
,
to be published in J. Phys. Soc. Jpn. ??
, ??????/1-6 (2016), arXiv:1608.06433.
-
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.
-
Madhura Marathe, Anna Grünebohm, Takeshi Nishimatsu, Peter Entel and 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.
-
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
, 024716/1-5 (2015), doi:10.7566/JPSJ.84.024716.
-
Takeshi Nishimatsu, Jordan A. Barr and S. P. Beckman:
"Direct molecular dynamics simulation of electrocaloric effect in BaTiO3"
,
J. Phys. Soc. Jpn. 82
, 114605/1-4 (2013), doi:10.7566/JPSJ.82.114605.
-
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
, 064102/1-6 (2013), doi:10.1103/PhysRevB.88.064102.
-
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.
-
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
, 254-257 (2012), doi:10.1016/j.matlet.2012.08.102.
-
L. F. Wan, T. Nishimatsu and S. P. Beckman:
"The structural, dielectric, elastic, and piezoelectric properties of KNbO3 from first-principles methods"
,
J. Appl. Phys. 111
, 104107/1-7 (2012), doi:10.1063/1.4712052.
-
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.
-
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
, 024107/1-6 (2009), doi:10.1103/PhysRevB.80.024107.
-
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
, 242905/1-3 (2008), doi:10.1063/1.3040326.
-
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.
This paper is selected as Editors' Suggestion in the journal.
FIG. 6(a) is also selected as one of PRB Kaleidoscope Images: September 2008.
-
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.
-
Nobuhiko Sarukura, Hidetoshi Murakami, Elmer Estacio, Shingo Ono, Riadh El Ouenzerfi, Marilou Cadatal, Takeshi Nishimatsu, Noriaki Terakubo, Hiroshi Mizuseki, Yoshiyuki Kawazoe, Akira Yoshikawa and Tsuguo Fukuda:
"Proposed design principle of fluoride-based materials for deep ultraviolet light emitting devices"
,
Opt. Mater. 30
, 15-17 (2007), doi:10.1016/j.optmat.2006.11.031.
-
B. P. Burton and Takeshi Nishimatsu:
"First principles phase diagram calculations for the system NaNbO3-KNbO3: Can spinodal decomposition generate relaxor ferroelectricity?"
,
Appl. Phys. Lett. 91
, 092907/1-3 (2007), doi:10.1063/1.2775308.
-
Jaita Paul, Takeshi Nishimatsu, Yoshiyuki Kawazoe and Umesh V. Waghmare:
"Ferroelectric phase transitions in ultrathin films of BaTiO3"
,
Phys. Rev. Lett. 99
, 077601/1-4 (2007), doi:10.1103/PhysRevLett.99.077601.
-
Nozomi Orita, Takeshi Nishimatsu and Hiroshi Katayama-Yoshida:
"ab initio study for site symmetry of phosphorus-doped diamond"
,
Jpn. J. Appl. Phys. 46
, 315-317 (2007), doi:10.1143/JJAP.46.315.
-
Karin Söderberg, Magnus Boströmb, Yoshiki Kubota, Takeshi Nishimatsu, Rainer Niewa, Ulrich Häussermann, Yuri Grin and Osamu Terasaki:
"Crystal structures and phase stability in pseudobinary CaAl2-xZnx"
,
J. Solid State Chem. 179
, 2690-2697 (2006), doi:10.1016/j.jssc.2006.05.018.
-
P. Murugan, R. V. Belosludov, H. Mizuseki, T. Nishimatsu, T. Fukumura, M. Kawasaki and Y. Kawazoe:
"Electronic and magnetic properties of double-impurities-doped TiO2 (rutile): First-principles calculations"
,
J. Appl. Phys. 99
, 08M105/1-3 (2006), doi:10.1063/1.2165108.
-
S. Ono, R. El Ouenzerfi, A. Quema, H. Murakami, N. Sarukura, T. Nishimatsu, N. Terakubo, H. Mizuseki, Y. Kawazoe, A. Yoshikawa and T. Fukuda:
"Band-structure design of fluoride complex materials for deep-ultraviolet light-emitting diodes"
,
Jpn. J. Appl. Phys. 44
, 7285-7290 (2005), doi:10.1143/JJAP.44.7285.
-
T. Hashimoto, T. Nishimatsu, H. Mizuseki, Y. Kawazoe, A. Sasaki and Y. Ikeda:
"ab initio study of strain-induced ferroelectricity in SrTiO3"
,
Jpn. J. Appl. Phys. 44
, 7134-7140 (2005), doi:10.1143/JJAP.44.7134.
-
P. Murugan, R. V. Belosludov, H. Mizuseki, T. Nishimatsu, T. Fukumura, M. Kawasaki and Y. Kawazoe:
"TiO2 (rutile) doped with double impurities for fabricating spintronic devices - a combinatorial computational approach"
,
Meas. Sci. Technol. 16
, 242-247 (2005), doi:10.1088/0957-0233/16/1/032.
-
R. El Ouenzerfi, S. Ono, A. Quema, M. Goto, M. Sakai, N. Sarukura, T. Nishimatsu, N. Terakubo, H. Mizuseki, Y. Kawazoe, H. Sato, D. Ehrentraut, A. Yoshikawa and T. Fukuda:
"Design of wide-gap fluoride heterostructures for deep ultraviolet optical devices"
,
J. Appl. Phys. 96
, 7655-7659 (2004), doi:10.1063/1.1808474.
-
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.
-
R. El Ouenzerfi, S. Ono, A. Quema, M. Goto, N. Sarukura, T. Nishimatsu, N. Terakubo, H. Mizuseki, Y. Kawazoe, A. Yoshikawa and T. Fukuda:
"Design proposal of light emitting diode in vacuum ultraviolet based on perovskite-like fluoride crystals"
,
Jpn. J. Appl. Phys. 43
, L1140-L1143 (2004), doi:10.1143/JJAP.43.L1140.
-
T. Nishimatsu, M. Sluiter, H. Mizuseki, Y. Kawazoe, Y. Sato, M. Miyata and M. Uehara:
"Prediction of XPS spectra of silicon self-interstitials with the all-electron mixed-basis method"
,
Physica B 340
, 570-574 (2003), doi:10.1016/j.physb.2003.09.133.
-
T. Nishimatsu, N. Terakubo, H. Mizuseki, Y. Kawazoe, D. A. Pawlak, K. Shimamura, N. Ichinose and T. Fukuda:
"ab initio study of divalent 3d transition metal impurities in KMgF3 and BaLiF3"
,
Jpn. J. Appl. Phys. 42
, 5082-5085 (2003), doi:10.1143/JJAP.42.5082.
-
H. Katayama-Yoshida, T. Nishimatsu, T. Yamamoto and N. Orita:
"Codoping in wide band-gap semiconductors"
,
Compound Semiconductors 1998 (Proceedings of the Twenty-Fifth International Symposium on Compound Semiconductors Held in Nara, Japan, 12-16 October 1998), 747-756 (1999).
-
T. Nishimatsu, N. Terakubo, H. Mizuseki, Y. Kawazoe, D. A. Pawlak, K. Shimamura and T. Fukuda:
"Band structures of perovskite-like fluorides for vacuum-ultraviolet-transparent lens materials"
,
Jpn. J. Appl. Phys. 41
, L365-L367 (2002), doi:10.1143/JJAP.41.L365.
-
T. Nishimatsu, H. Katayama-Yoshida and N. Orita:
"ab initio study of donor-hydrogen complexes for low-resistivity n-type diamond semiconductor"
,
Jpn. J. Appl. Phys. 41
, 1952-1962 (2002), doi:10.1143/JJAP.41.1952.
-
H. Katayama-Yoshida, T. Nishimatsu, T. Yamamoto and N. Orita:
"Codoping method for the fabrication of low-resistivity wide band-gap semiconductors in p-type GaN, p-type AlN and n-type diamond: prediction versus experiment"
,
J. Phys.-Condes. Matter 13
, 8901-8914 (2001).
-
T. Nishimatsu, H. Katayama-Yoshida and N. Orita:
"Theoretical study of hydrogen-related complexes in diamond for low-resistive n-type diamond semiconductor"
,
Physica B 302
, 149-154 (2001), doi:10.1016/S0921-4526(01)00420-3.
-
H. Katayama-Yoshida, T. Nishimatsu, T. Yamamoto and N. Orita:
"Comparison between the theoretical prediction of codoping and the recent experimental evidences in p-type GaN, AlN, ZnSe, CuInS2 and n-type diamond"
,
phys. stat. sol. (b) 210
, 429-436 (1998).
-
T. Nishimatsu, H. Katayama-Yoshida and N. Orita:
"Valence controls and codoping for low-resistivity n-type diamond by ab initio molecular-dynamics simulation"
,
Materials Science Forum (Proceedings of The 19th International Conference on Defects in Semiconductors) 258-263
, 799-803 (1997).