Structural phase transitions of the metal oxide perovskites SrTiO3, LaAlO3, and LaTiO3studied with a screened hybrid functional

Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional

(2012) M J Lucero et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Polar octahedral rotations: A path to new multifunctional materials

(2012) Nicole A. Benedek et al.   JOURNAL OF SOLID STATE CHEMISTRY

Whither the oxide interface

(2012) J. Chakhalian et al.   NATURE MATERIALS

Emergent phenomena at oxide interfaces

(2012) H. Y. Hwang et al.   NATURE MATERIALS

Interplay between crystal-field splitting and superexchange interaction in thet2gorbital Mott insulator

(2012) Sergey Krivenko   PHYSICAL REVIEW B

Dynamical mean-field theory for correlated electrons

(2011) D. Vollhardt   ANNALEN DER PHYSIK

Enhancing the electron mobility of SrTiO3 with strain

(2011) Bharat Jalan et al.   APPLIED PHYSICS LETTERS

The role of range-separated Hartree–Fock exchange in the calculation of magnetic exchange couplings in transition metal complexes

(2011) Jordan J. Phillips et al.   JOURNAL OF CHEMICAL PHYSICS

Tunable two-dimensional or three-dimensional electron gases by submonolayer La doping of SrTiO3

(2011) P. V. Ong et al.   PHYSICAL REVIEW B

Strain effects on the electronic structure of SrTiO3: Toward high electron mobilities

(2011) A. Janotti et al.   PHYSICAL REVIEW B

Modeling of the cubic and antiferrodistortive phases of SrTiO3with screened hybrid density functional theory

(2011) Fedwa El-Mellouhi et al.   PHYSICAL REVIEW B

Electronic structure of dopedd0perovskite semiconductors

(2011) R. Bistritzer et al.   PHYSICAL REVIEW B

Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu3VO4and Ag3VO4as a case study

(2011) Giancarlo Trimarchi et al.   PHYSICAL REVIEW B

Variational pseudo-self-interaction-corrected density functional approach to theab initiodescription of correlated solids and molecules

(2011) A. Filippetti et al.   PHYSICAL REVIEW B

Comparative study of hybrid functionals applied to structural and electronic properties of semiconductors and insulators

(2011) Yu-ichiro Matsushita et al.   PHYSICAL REVIEW B

First-principles study of polar LaAlO (001) surface stabilization by point defects

(2011) Hosung Seo et al.   PHYSICAL REVIEW B

Interplay of Couplings between Antiferrodistortive, Ferroelectric, and Strain Degrees of Freedom in MonodomainPbTiO3/SrTiO3Superlattices

(2011) Pablo Aguado-Puente et al.   PHYSICAL REVIEW LETTERS

Metal-Insulator Transition inSrTiO3−xThin Films Induced by Frozen-Out Carriers

(2011) Z. Q. Liu et al.   PHYSICAL REVIEW LETTERS

Interface Physics in Complex Oxide Heterostructures

(2011) Pavlo Zubko et al.   Annual Review of Condensed Matter Physics

Electronic phenomena at complex oxide interfaces: insights from first principles

(2010) Rossitza Pentcheva et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Accurate treatment of solids with the HSE screened hybrid

(2010) Thomas M. Henderson et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Electron confinement, orbital ordering, and orbital moments ind0−d1oxide heterostructures

(2010) Victor Pardo et al.   PHYSICAL REVIEW B

Band-to-band photoluminescence inSrTiO3

(2010) Yasuhiro Yamada et al.   PHYSICAL REVIEW B

Substrate coherency driven octahedral rotations in perovskite oxide films

(2010) James M. Rondinelli et al.   PHYSICAL REVIEW B

Structure and correlation effects in semiconductingSrTiO3

(2010) Young Jun Chang et al.   PHYSICAL REVIEW B

Two-Dimensional Confinement of3d1Electrons inLaTiO3/LaAlO3Multilayers

(2010) S. S. A. Seo et al.   PHYSICAL REVIEW LETTERS

Electrical properties and interfacial structure of epitaxial LaAlO3 on Si (001)

(2009) J. W. Reiner et al.   JOURNAL OF APPLIED PHYSICS

Electronic structure of perovskite-type transition metal oxidesLaMO3(M=Ti∼Cu)byU+GWapproximation

(2009) Yoshiro Nohara et al.   PHYSICAL REVIEW B

Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals

(2009) Pablo Rivero et al.   PHYSICAL REVIEW B

First-principles study on energetics of intrinsic point defects inLaAlO3

(2009) Xin Luo et al.   PHYSICAL REVIEW B

A comparative ab initio study of bulk and surface oxygen vacancies in PbTiO3, PbZrO3 and SrTiO3 perovskites

(2009) Yu.F. Zhukovskii et al.   SOLID STATE COMMUNICATIONS

Exponential decay of relaxation effects at LaAlO3/SrTiO3 heterointerfaces

(2008) U. Schwingenschlögl et al.   CHEMICAL PHYSICS LETTERS

First-principles study of the electronic and optical properties in rhombohedral LaAlO3

(2008) Xin Luo et al.   JOURNAL OF APPLIED PHYSICS

Assessment of a Middle-Range Hybrid Functional

(2008) Thomas M. Henderson et al.   Journal of Chemical Theory and Computation

Range Separation and Local Hybridization in Density Functional Theory†

(2008) Thomas M. Henderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Combining DFT and many-body methods to understand correlated materials

(2008) I V Solovyev   JOURNAL OF PHYSICS-CONDENSED MATTER

Hybrid functionals applied to extended systems

(2008) M Marsman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Screened hybrid density functionals for solid-state chemistry and physics

(2008) Benjamin G. Janesko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

SrTiO3andBaTiO3revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals

(2008) Roman Wahl et al.   PHYSICAL REVIEW B

Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides

(2008) D. I. Bilc et al.   PHYSICAL REVIEW B

First-principles calculations of atomic and electronic structure ofSrTiO3(001) and (011) surfaces

(2008) R. I. Eglitis et al.   PHYSICAL REVIEW B

Charge origin and localization at then-typeSrTiO3/LaAlO3interface

(2008) Jaekwang Lee et al.   PHYSICAL REVIEW B

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Transition from Orbital Liquid to Jahn-Teller Insulator in Orthorhombic PerovskitesRTiO3

(2008) J.-G. Cheng et al.   PHYSICAL REVIEW LETTERS

Electronic defects in LaAlO3

(2007) K. Xiong et al.   MICROELECTRONIC ENGINEERING