Quasiparticle band structure and optical properties of hexagonal-YMnO3

Biswas, Tathagata; Jain, Manish

doi:10.1063/1.4964690

Title: Quasiparticle band structure and optical properties of hexagonal-YMnO3

Journal Article · Tue Oct 18 00:00:00 EDT 2016 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4964690· OSTI ID:1329264

Biswas, Tathagata ^[1]; Jain, Manish ^[1]

Center for Condensed Matter Theory, Department of Physics, Indian Institute of Science, Bangalore, 560012, India

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1329264

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Vol. 120 Journal Issue: 15; ISSN 0021-8979

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 10 works

Citation information provided by
Web of Science

References (52)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Insights and challenges of applying the GW method to transition metal oxides Samsonidze, Georgy; Park, Cheol-Hwan; Kozinsky, Boris Journal of Physics: Condensed Matter, Vol. 26, Issue 47 https://doi.org/10.1088/0953-8984/26/47/475501	journal	October 2014
Epitaxially grown YMnO ₃ film: New candidate for nonvolatile memory devices Fujimura, Norifumi; Ishida, Tadashi; Yoshimura, Takeshi Applied Physics Letters, Vol. 69, Issue 7 https://doi.org/10.1063/1.117969	journal	August 1996
Coulomb-hole summations and energies for $G W$ calculations with limited number of empty orbitals: A modified static remainder approach Deslippe, Jack; Samsonidze, Georgy; Jain, Manish Physical Review B, Vol. 87, Issue 16 https://doi.org/10.1103/PhysRevB.87.165124	journal	April 2013
First-principles studies of the magnetic structure and exchange interactions in the frustrated multiferroic Zhong, ChongGui; Jiang, XueFang; Yu, HaiLin Journal of Magnetism and Magnetic Materials, Vol. 321, Issue 9 https://doi.org/10.1016/j.jmmm.2008.11.005	journal	May 2009
Quasiparticle and optical properties of rutile and anatase ${TiO}_{2}$ Kang, Wei; Hybertsen, Mark S. Physical Review B, Vol. 82, Issue 8 https://doi.org/10.1103/PhysRevB.82.085203	journal	August 2010
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures Deslippe, Jack; Samsonidze, Georgy; Strubbe, David A. Computer Physics Communications, Vol. 183, Issue 6 https://doi.org/10.1016/j.cpc.2011.12.006	journal	June 2012
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su Computer Physics Communications, Vol. 178, Issue 9 https://doi.org/10.1016/j.cpc.2007.11.016	journal	May 2008
Quasiparticle energy of semicore $d$ electrons in $ZnS$ : Combined $LDA + U$ and $G W$ approach Miyake, Takashi; Zhang, Peihong; Cohen, Marvin L. Physical Review B, Vol. 74, Issue 24 https://doi.org/10.1103/PhysRevB.74.245213	journal	December 2006
Electronic Structure of the Perovskite Oxides: ${La}_{1 - x} {Ca}_{x} {MnO}_{3}$ Satpathy, S.; Popović, Zoran S.; Vukajlović, Filip R. Physical Review Letters, Vol. 76, Issue 6 https://doi.org/10.1103/PhysRevLett.76.960	journal	February 1996
Direct observation of a coupling between spin, lattice and electric dipole moment in multiferroic ${YMnO}_{3}$ Lee, Seongsu; Pirogov, A.; Han, Jung Hoon Physical Review B, Vol. 71, Issue 18 https://doi.org/10.1103/PhysRevB.71.180413	journal	May 2005
The origin of ferroelectricity in magnetoelectric YMnO3 Van Aken, Bas B.; Palstra, Thomas T. M.; Filippetti, Alessio Nature Materials, Vol. 3, Issue 3 https://doi.org/10.1038/nmat1080	journal	February 2004
Maximally localized generalized Wannier functions for composite energy bands Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 56, Issue 20 https://doi.org/10.1103/PhysRevB.56.12847	journal	November 1997
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies Hybertsen, Mark S.; Louie, Steven G. Physical Review B, Vol. 34, Issue 8, p. 5390-5413 https://doi.org/10.1103/PhysRevB.34.5390	journal	October 1986
Self-energy operators and exchange-correlation potentials in semiconductors Godby, R. W.; Schlüter, M.; Sham, L. J. Physical Review B, Vol. 37, Issue 17 https://doi.org/10.1103/PhysRevB.37.10159	journal	June 1988
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Physical Review B, Vol. 52, Issue 8 https://doi.org/10.1103/PhysRevB.52.R5467	journal	August 1995
Coupling between the ferroelectric and antiferromagnetic orders in ${YMnO}_{3}$ Huang, Z. J.; Cao, Y.; Sun, Y. Y. Physical Review B, Vol. 56, Issue 5 https://doi.org/10.1103/PhysRevB.56.2623	journal	August 1997
Electronic excitations: density-functional versus many-body Green’s-function approaches Onida, Giovanni; Reining, Lucia; Rubio, Angel Reviews of Modern Physics, Vol. 74, Issue 2 https://doi.org/10.1103/RevModPhys.74.601	journal	June 2002
One-electron physics of the actinides Toropova, A.; Marianetti, C. A.; Haule, K. Physical Review B, Vol. 76, Issue 15 https://doi.org/10.1103/PhysRevB.76.155126	journal	October 2007
Spin-orbit interaction, spin-phonon coupling, and anisotropy in the giant magnetoelastic effect in ${YMnO}_{3}$ Paul, Arpita; Sharma, Priya; Waghmare, Umesh V. Physical Review B, Vol. 92, Issue 5 https://doi.org/10.1103/PhysRevB.92.054106	journal	August 2015
All-Electron Self-Consistent $G W$ Approximation: Application to Si, MnO, and NiO Faleev, Sergey V.; van Schilfgaarde, Mark; Kotani, Takao Physical Review Letters, Vol. 93, Issue 12 https://doi.org/10.1103/PhysRevLett.93.126406	journal	September 2004
Selectively localized Wannier functions Wang, Runzhi; Lazar, Emanuel A.; Park, Hyowon Physical Review B, Vol. 90, Issue 16 https://doi.org/10.1103/PhysRevB.90.165125	journal	October 2014
Fabrication of multiferroic composite actuator material by combining superelastic TiNi filler and a magnetostrictive Ni matrix Hasegawa, Masanobu; Asano, Takahiro; Hashimoto, Kenji Smart Materials and Structures, Vol. 15, Issue 5 https://doi.org/10.1088/0964-1726/15/5/N04	journal	September 2006
Ferroelectric properties of YMnO3 epitaxial films for ferroelectric-gate field-effect transistors Ito, Daisuke; Fujimura, Norifumi; Yoshimura, Takeshi Journal of Applied Physics, Vol. 93, Issue 9 https://doi.org/10.1063/1.1564862	journal	May 2003
Valence band structure of YMnO ₃ and the spin orbit coupling Kumar, Manish; Choudhary, R. J.; Phase, D. M. Applied Physics Letters, Vol. 102, Issue 18 https://doi.org/10.1063/1.4804618	journal	May 2013
Hexagonal YMnO ₃ Aken, Bas B. van; Meetsma, Auke; Palstra, Thomas T. M. Acta Crystallographica Section C Crystal Structure Communications, Vol. 57, Issue 3 https://doi.org/10.1107/S0108270100015663	journal	March 2001
$G^{0} W^{0}$ band gap of ZnO: Effects of plasmon-pole models Stankovski, M.; Antonius, G.; Waroquiers, D. Physical Review B, Vol. 84, Issue 24 https://doi.org/10.1103/PhysRevB.84.241201	journal	December 2011
Improved quasiparticle wave functions and mean field for $G_{0} W_{0}$ calculations: Initialization with the COHSEX operator Jain, Manish; Deslippe, Jack; Samsonidze, Georgy Physical Review B, Vol. 90, Issue 11 https://doi.org/10.1103/PhysRevB.90.115148	journal	September 2014
Efficient pseudopotentials for plane-wave calculations Troullier, N.; Martins, José Luriaas Physical Review B, Vol. 43, Issue 3 https://doi.org/10.1103/PhysRevB.43.1993	journal	January 1991
Self-energy and excitonic effects in the electronic and optical properties of ${TiO}_{2}$ crystalline phases Chiodo, Letizia; García-Lastra, Juan Maria; Iacomino, Amilcare Physical Review B, Vol. 82, Issue 4 https://doi.org/10.1103/PhysRevB.82.045207	journal	July 2010
Generalized Kohn-Sham schemes and the band-gap problem Seidl, A.; Görling, A.; Vogl, P. Physical Review B, Vol. 53, Issue 7 https://doi.org/10.1103/PhysRevB.53.3764	journal	February 1996
Quasiparticle excitation spectrum for nearly-free-electron metals Northrup, John E.; Hybertsen, Mark S.; Louie, Steven G. Physical Review B, Vol. 39, Issue 12 https://doi.org/10.1103/PhysRevB.39.8198	journal	April 1989
Bound Excitons in Metallic Single-Walled Carbon Nanotubes Deslippe, Jack; Spataru, Catalin D.; Prendergast, David Nano Letters, Vol. 7, Issue 6 https://doi.org/10.1021/nl070577f	journal	June 2007
Quasiparticle excitations in the photoemission spectrum of CuO from first principles: A $G W$ study Rödl, Claudia; Sottile, Francesco; Reining, Lucia Physical Review B, Vol. 91, Issue 4 https://doi.org/10.1103/PhysRevB.91.045102	journal	January 2015
Theory of quasiparticle energies in alkali metals Northrup, John E.; Hybertsen, Mark S.; Louie, Steven G. Physical Review Letters, Vol. 59, Issue 7 https://doi.org/10.1103/PhysRevLett.59.819	journal	August 1987
Electronic structure of the ferroelectromagnet YMnO3 Qian, Meichun; Dong, Jinming; Zheng, Qingqi Physics Letters A, Vol. 270, Issue 1-2 https://doi.org/10.1016/S0375-9601(00)00287-5	journal	May 2000
Electronic structure of hexagonal rare-earth manganites RMnO3 Kalashnikova, A. M.; Pisarev, R. V. Journal of Experimental and Theoretical Physics Letters, Vol. 78, Issue 3 https://doi.org/10.1134/1.1618880	journal	August 2003
Electronic transitions and dielectric function tensor of a YMnO ₃ single crystal in the NIR-VUV spectral range Schmidt-Grund, Rüdiger; Richter, Steffen; Ebbinghaus, Stefan G. RSC Adv., Vol. 4, Issue 63 https://doi.org/10.1039/C4RA05036C	journal	January 2014
Understanding Multiferroic Hexagonal Manganites by Static and Ultrafast Optical Spectroscopy Wang, Yu Ting; Luo, Chih Wei; Kobayashi, Takayoshi Advances in Condensed Matter Physics, Vol. 2013 https://doi.org/10.1155/2013/104806	journal	January 2013
Optical properties of the ferroelectromagnet ${YMnO}_{3}$ studied from first principles Qian, Meichun; Dong, Jinming; Xing, D. Y. Physical Review B, Vol. 63, Issue 15 https://doi.org/10.1103/PhysRevB.63.155101	journal	March 2001
Raman- and infrared-active phonons in hexagonal ${YMnO}_{3}$ : Experiment and lattice-dynamical calculations Iliev, M. N.; Lee, H. -G.; Popov, V. N. Physical Review B, Vol. 56, Issue 5 https://doi.org/10.1103/PhysRevB.56.2488	journal	August 1997
All-electron self-consistent $G W$ in the Matsubara-time domain: Implementation and benchmarks of semiconductors and insulators Chu, Iek-Heng; Trinastic, Jonathan P.; Wang, Yun-Peng Physical Review B, Vol. 93, Issue 12 https://doi.org/10.1103/PhysRevB.93.125210	journal	March 2016
Electron-Hole Excitations in Semiconductors and Insulators Rohlfing, Michael; Louie, Steven G. Physical Review Letters, Vol. 81, Issue 11 https://doi.org/10.1103/PhysRevLett.81.2312	journal	September 1998
Quasiparticle semiconductor band structures including spin–orbit interactions Malone, Brad D.; Cohen, Marvin L. Journal of Physics: Condensed Matter, Vol. 25, Issue 10 https://doi.org/10.1088/0953-8984/25/10/105503	journal	February 2013
Multiferroics: a magnetic twist for ferroelectricity Cheong, Sang-Wook; Mostovoy, Maxim Nature Materials, Vol. 6, Issue 1 https://doi.org/10.1038/nmat1804	journal	January 2007
Optical spectra of ferroelectric-antiferromagnetic rare earth manganates Kritayakirana, K.; Berger, P.; Jones, R. V. Optics Communications, Vol. 1, Issue 3 https://doi.org/10.1016/0030-4018(69)90018-2	journal	July 1969
First-principles $DFT + G W$ study of oxygen vacancies in rutile ${TiO}_{2}$ Malashevich, Andrei; Jain, Manish; Louie, Steven G. Physical Review B, Vol. 89, Issue 7 https://doi.org/10.1103/PhysRevB.89.075205	journal	February 2014
Luminescence spectrum from hexagonal YMnO3 Takahashi, Jun-ichi; Kohn, Keiichiro; Hanamura, Eiichi Journal of Luminescence, Vol. 100, Issue 1-4 https://doi.org/10.1016/S0022-2313(02)00424-6	journal	December 2002
Ab-initio calculation of exchange interactions in YMnO3 Novák, P.; Chaplygin, I.; Seifert, G. Computational Materials Science, Vol. 44, Issue 1 https://doi.org/10.1016/j.commatsci.2008.01.028	journal	November 2008
Electron-hole excitations and optical spectra from first principles Rohlfing, Michael; Louie, Steven G. Physical Review B, Vol. 62, Issue 8 https://doi.org/10.1103/PhysRevB.62.4927	journal	August 2000
Maximally localized Wannier functions for entangled energy bands Souza, Ivo; Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 65, Issue 3 https://doi.org/10.1103/PhysRevB.65.035109	journal	December 2001

Similar Records

Quasiparticle band structure and optical properties of rutile GeO₂, an ultra-wide-band-gap semiconductor

Journal Article · Fri Aug 23 00:00:00 EDT 2019 · Journal of Applied Physics · OSTI ID:1329264

Mengle, Kelsey A.; Chae, Sieun; Kioupakis, Emmanouil

Band-Structure, Optical Properties, and Defect Physics of the Photovoltaic Semiconductor SnS

Journal Article · Mon Jan 16 00:00:00 EST 2012 · Applied Physics Letters · OSTI ID:1329264

Vidal, Julien; Lany, Stephan; d'Avezac, Mayeul; +4 more

Microstructure, optical property, and electronic band structure of cuprous oxide thin films

Journal Article · Sat Jan 01 00:00:00 EST 2011 · Journal of Applied Physics · OSTI ID:1329264

Park, Jun-Woo; Jang, Hyungkeun; Kim, Sung; +4 more

Title: Quasiparticle band structure and optical properties of hexagonal-YMnO3

Citation Formats

References (52)

Similar Records

Related Subjects