Effects of La 5 d and 4 f states on the electronic and optical properties of LaAlO 3

Shen, Jimmy-Xuan; Schleife, André; Janotti, Anderson; Van de Walle, Chris G.

doi:10.1103/PhysRevB.94.205203

Title: Effects of La $5 d$ and $4 f$ states on the electronic and optical properties of ${LaAlO}_{3}$

Journal Article · Tue Nov 22 00:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.205203· OSTI ID:1333324

Shen, Jimmy-Xuan; Schleife, André; Janotti, Anderson; Van de Walle, Chris G.

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07A27344

OSTI ID:: 1333324

Journal Information:: Physical Review B, Journal Name: Physical Review B Vol. 94 Journal Issue: 20; ISSN 2469-9950

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 10 works

Citation information provided by
Web of Science

References (31)

Epitaxial LaAlO3 thin film on silicon: Structure and electronic properties Mi, Y. Y.; Yu, Z.; Wang, S. J. Applied Physics Letters, Vol. 90, Issue 18 https://doi.org/10.1063/1.2736277	journal	April 2007
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevLett.78.1396	journal	February 1997
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Structural phase transitions of the metal oxide perovskites SrTiO $_{3}$ , LaAlO $_{3}$ , and LaTiO $_{3}$ studied with a screened hybrid functional El-Mellouhi, Fedwa; Brothers, Edward N.; Lucero, Melissa J. Physical Review B, Vol. 87, Issue 3 https://doi.org/10.1103/PhysRevB.87.035107	journal	January 2013
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Superconductivity at the LaAlO ₃ /SrTiO ₃ interface Gariglio, S.; Reyren, N.; Caviglia, A. D. Journal of Physics: Condensed Matter, Vol. 21, Issue 16 https://doi.org/10.1088/0953-8984/21/16/164213	journal	March 2009
Optical properties of La-based high-K dielectric films Cicerrella, E.; Freeouf, J. L.; Edge, L. F. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 23, Issue 6 https://doi.org/10.1116/1.2056555	journal	November 2005
Native point defects in ${LaAlO}_{3}$ : A hybrid functional study Choi, Minseok; Janotti, Anderson; Van de Walle, Chris G. Physical Review B, Vol. 88, Issue 21 https://doi.org/10.1103/PhysRevB.88.214117	journal	December 2013
Screened hybrid functional applied to 3 $d^{0}$ $\to$ 3 $d^{8}$ transition-metal perovskites La $M$ O $_{3}$ ( $M$ = Sc–Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties He, Jiangang; Franchini, Cesare Physical Review B, Vol. 86, Issue 23 https://doi.org/10.1103/PhysRevB.86.235117	journal	December 2012
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Dielectric functions and optical bandgaps of high-K dielectrics for metal-oxide-semiconductor field-effect transistors by far ultraviolet spectroscopic ellipsometry Lim, Seung-Gu; Kriventsov, Stas; Jackson, Thomas N. Journal of Applied Physics, Vol. 91, Issue 7 https://doi.org/10.1063/1.1456246	journal	April 2002
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Hedin, Lars Physical Review, Vol. 139, Issue 3A https://doi.org/10.1103/PhysRev.139.A796	journal	August 1965
Transformation processes in $La Al O_{3}$ : Neutron diffraction, dielectric, thermal, optical, and Raman studies Hayward, S. A.; Morrison, F. D.; Redfern, S. A. T. Physical Review B, Vol. 72, Issue 5 https://doi.org/10.1103/PhysRevB.72.054110	journal	August 2005
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Mechanisms of charge transfer and redistribution in LaAlO3/SrTiO3 revealed by high-energy optical conductivity Asmara, T. C.; Annadi, A.; Santoso, I. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4663	journal	April 2014
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Avoiding the Polarization Catastrophe in ${LaAlO}_{3}$ Overlayers on ${SrTiO}_{3} (001)$ through Polar Distortion Pentcheva, Rossitza; Pickett, Warren E. Physical Review Letters, Vol. 102, Issue 10 https://doi.org/10.1103/PhysRevLett.102.107602	journal	March 2009
Linear optical properties in the projector-augmented wave methodology Gajdoš, M.; Hummer, K.; Kresse, G. Physical Review B, Vol. 73, Issue 4 https://doi.org/10.1103/PhysRevB.73.045112	journal	January 2006
Defect levels through hybrid density functionals: Insights and applications Alkauskas, Audrius; Broqvist, Peter; Pasquarello, Alfredo physica status solidi (b), Vol. 248, Issue 4 https://doi.org/10.1002/pssb.201046195	journal	March 2011
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
Causality and the Dispersion Relation: Logical Foundations Toll, John S. Physical Review, Vol. 104, Issue 6 https://doi.org/10.1103/PhysRev.104.1760	journal	December 1956
A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface Ohtomo, A.; Hwang, H. Y. Nature, Vol. 427, Issue 6973 https://doi.org/10.1038/nature02308	journal	January 2004
First-principles calculations of the electrical properties of $La Al O_{3}$ and its interface with Si Knizhnik, A. A.; Iskandarova, I. M.; Bagatur’yants, A. A. Physical Review B, Vol. 72, Issue 23 https://doi.org/10.1103/PhysRevB.72.235329	journal	December 2005
Hybrid functionals applied to extended systems Marsman, M.; Paier, J.; Stroppa, A. Journal of Physics: Condensed Matter, Vol. 20, Issue 6 https://doi.org/10.1088/0953-8984/20/6/064201	journal	January 2008
Fundamental asymmetry in interfacial electronic reconstruction between insulating oxides: An ab initio study Chen, Hanghui; Kolpak, Alexie M.; Ismail-Beigi, Sohrab Physical Review B, Vol. 79, Issue 16 https://doi.org/10.1103/PhysRevB.79.161402	journal	April 2009
Thermal expansion of LaAlO3 and (La,Sr)(Al,Ta)O3, substrate materials for superconducting thin-film device applications Chakoumakos, B. C.; Schlom, D. G.; Urbanik, M. Journal of Applied Physics, Vol. 83, Issue 4 https://doi.org/10.1063/1.366925	journal	February 1998
Structure and dielectric properties of amorphous LaAlO3 and LaAlOxNy films as alternative gate dielectric materials Lu, Xu-bing; Liu, Zhi-guo; Wang, Yi-ping Journal of Applied Physics, Vol. 94, Issue 2 https://doi.org/10.1063/1.1586976	journal	July 2003
Direct imaging of the coexistence of ferromagnetism and superconductivity at the LaAlO₃/SrTiO₃ interface Bert, Julie A.; Kalisky, Beena; Bell, Christopher Nature Physics, Vol. 7, Issue 10, p. 767-771 https://doi.org/10.1038/nphys2079	journal	September 2011
Controlling the density of the two-dimensional electron gas at the SrTiO $_{3}$ /LaAlO $_{3}$ interface Janotti, A.; Bjaalie, L.; Gordon, L. Physical Review B, Vol. 86, Issue 24 https://doi.org/10.1103/PhysRevB.86.241108	journal	December 2012
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Tuning Spin-Orbit Coupling and Superconductivity at the ${SrTiO}_{3} / {LaAlO}_{3}$ Interface: A Magnetotransport Study Ben Shalom, M.; Sachs, M.; Rakhmilevitch, D. Physical Review Letters, Vol. 104, Issue 12 https://doi.org/10.1103/PhysRevLett.104.126802	journal	March 2010