Related references
Note: Only part of the references are listed.Realization of predicted exotic materials: The burden of proof
Oleksandr I. Malyi et al.
MATERIALS TODAY (2020)
Photodoping through local charge carrier accumulation in alloyed hybrid perovskites for highly efficient luminescence
Sascha Feldmann et al.
NATURE PHOTONICS (2020)
Competing stripe and magnetic phases in the cuprates from first principles
Yubo Zhang et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2020)
Inevitable high density of oxygen vacancies at the surface of polar-nonpolar perovskite heterostructures LaAlO3/SrTiO3
Yun Li et al.
JOURNAL OF APPLIED PHYSICS (2020)
Emergent quantum materials
Chun Ning Lau et al.
MRS BULLETIN (2020)
False metals, real insulators, and degenerate gapped metals
Oleksandr I. Malyi et al.
APPLIED PHYSICS REVIEWS (2020)
Understanding electronic peculiarities in tetragonal FeSe as local structural symmetry breaking
Zhi Wang et al.
PHYSICAL REVIEW B (2020)
Hole antidoping of oxides
Oleksandr Malyi et al.
PHYSICAL REVIEW B (2020)
The Rashba Scale: Emergence of Band Anti-crossing as a Design Principle for Materials with Large Rashba Coefficient
Carlos Mera Acosta et al.
MATTER (2020)
Polymorphous nature of cubic halide perovskites
Xin-Gang Zhao et al.
PHYSICAL REVIEW B (2020)
Realistic dimension-independent approach for charged-defect calculations in semiconductors
Jin Xiao et al.
PHYSICAL REVIEW B (2020)
Symmetry-breaking polymorphous descriptions for correlated materials without interelectronic U
Yubo Zhang et al.
PHYSICAL REVIEW B (2020)
A complete catalogue of high-quality topological materials
M. G. Vergniory et al.
NATURE (2019)
Comprehensive search for topological materials using symmetry indicators
Feng Tang et al.
NATURE (2019)
Beware plausible predictions of fantasy materials
Alex Zunger
NATURE (2019)
Catalogue of topological electronic materials
Tiantian Zhang et al.
NATURE (2019)
Antidoping in Insulators and Semiconductors Having Intermediate Bands with Trapped Carriers
Qihang Liu et al.
PHYSICAL REVIEW LETTERS (2019)
Shifting of Fermi level and realization of topological insulating phase in the oxyfluoride BaBiO2F
Bramhachari Khamari et al.
MATERIALS RESEARCH EXPRESS (2019)
Origin of band gaps in 3d perovskite oxides
Julien Varignon et al.
NATURE COMMUNICATIONS (2019)
Superconductivity in an infinite-layer nickelate
Danfeng Li et al.
NATURE (2019)
Carrier localization in perovskite nickelates from oxygen vacancies
Michele Kotiuga et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2019)
Ab initio theory of the nitrogen-vacancy center in diamond
Adam Gali
NANOPHOTONICS (2019)
Correlating the Peukert's Constant with Phase Composition of Electrode Materials in Fast Lithiation Processes
Yanyan Zhang et al.
ACS MATERIALS LETTERS (2019)
Spontaneous Non-stoichiometry and Ordering in Degenerate but Gapped Transparent Conductors
Oleksandr I. Malyi et al.
MATTER (2019)
Rational chemical doping of metal halide perovskites
Xinyuan Zhang et al.
CHEMICAL SOCIETY REVIEWS (2019)
Mott gapping in 3d ABO3 perovskites without Mott-Hubbard interelectronic repulsion energy U
Julien Varignon et al.
PHYSICAL REVIEW B (2019)
Origins versus fingerprints of the Jahn-Teller effect in d-electron ABX3 perovskites
Julien Varignon et al.
PHYSICAL REVIEW RESEARCH (2019)
Perovskite nickelates as electric-field sensors in salt water
Zhen Zhang et al.
NATURE (2018)
First-Principles Modeling of Polaron Formation in TiO2 Polymorphs
A. R. Elmaslmane et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Observation of an environmentally insensitive solid-state spin defect in diamond
Brendon C. Rose et al.
SCIENCE (2018)
Ab Initio Magneto-Optical Spectrum of Group-IV Vacancy Color Centers in Diamond
Gergo Thiering et al.
PHYSICAL REVIEW X (2018)
Metal-insulator-transition engineering by modulation tilt-control in perovskite nickelates for room temperature optical switching
Zhaoliang Liao et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2018)
Strongly correlated perovskite lithium ion shuttles
Yifei Sun et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2018)
Electron Doping of Proposed Kagome Quantum Spin Liquid Produces Localized States in the Band Gap
Qihang Liu et al.
PHYSICAL REVIEW LETTERS (2018)
Bond disproportionation, charge self-regulation, and ligand holes in s-p and in d-electron ABX3 perovskites by density functional theory
G. M. Dalpian et al.
PHYSICAL REVIEW B (2018)
Valence and spin fluctuations in the Mn-doped ferroelectric BaTiO3
Subhasish Mandal et al.
PHYSICAL REVIEW B (2018)
Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO
Giancarlo Trimarchi et al.
PHYSICAL REVIEW B (2018)
Origins of n-type doping difficulties in perovskite stannates
L. Weston et al.
PHYSICAL REVIEW B (2018)
Electric-field control of tri-state phase transformation with a selective dual-ion switch
Nianpeng Lu et al.
NATURE (2017)
Instilling defect tolerance in new compounds
Aron Walsh et al.
NATURE MATERIALS (2017)
Structurally triggered metal-insulator transition in rare-earth nickelates
Alain Mercy et al.
NATURE COMMUNICATIONS (2017)
Electronic properties of doped and defective NiO: A quantum Monte Carlo study
Hyeondeok Shin et al.
PHYSICAL REVIEW MATERIALS (2017)
Origin of the orbital and spin ordering in rare-earth titanates
Julien Varignon et al.
PHYSICAL REVIEW B (2017)
Reducing the Charge Carrier Transport Barrier in Functionally Layer-Graded Electrodes
Yanyan Zhang et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
The Enabling Electronic Motif for Topological Insulation in ABO3 Perovskites
Xiuwen Zhang et al.
ADVANCED FUNCTIONAL MATERIALS (2017)
Natural off-stoichiometry causes carrier doping in half-Heusler filled tetrahedral structures
Yonggang G. Yu et al.
PHYSICAL REVIEW B (2017)
Giant Rashba-Type Spin Splitting in Ferroelectric GeTe(111)
Marcus Liebmann et al.
ADVANCED MATERIALS (2016)
Correlated metals as transparent conductors
Lei Zhang et al.
NATURE MATERIALS (2016)
Beyond Dirac and Weyl fermions: Unconventional quasiparticles in conventional crystals
Barry Bradlyn et al.
SCIENCE (2016)
Hallmarks of the Mott-metal crossover in the hole-doped pseudospin-1/2 Mott insulator Sr2IrO4
Yue Cao et al.
NATURE COMMUNICATIONS (2016)
Electron Doping a Kagome Spin Liquid
Z. A. Kelly et al.
PHYSICAL REVIEW X (2016)
Point defects, impurities, and small hole polarons in GdTiO3
L. Bjaalie et al.
PHYSICAL REVIEW B (2016)
Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo
Juan A. Santana et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Semiconducting transition metal oxides
Stephan Lany
JOURNAL OF PHYSICS-CONDENSED MATTER (2015)
Compositional engineering of perovskite materials for high-performance solar cells
Nam Joong Jeon et al.
NATURE (2015)
Nature of the Insulating Ground State of the 5d Postperovskite CaIrO3
Sun-Woo Kim et al.
PHYSICAL REVIEW LETTERS (2015)
Intrinsic Transparent Conductors without Doping
Xiuwen Zhang et al.
PHYSICAL REVIEW LETTERS (2015)
Strongly Constrained and Appropriately Normed Semilocal Density Functional
Jianwei Sun et al.
PHYSICAL REVIEW LETTERS (2015)
Self-Doping and Electrical Conductivity in Spinel Oxides: Experimental Validation of Doping Rules
Yezhou Shi et al.
CHEMISTRY OF MATERIALS (2014)
Screened exchange dynamical mean-field theory and its relation to density functional theory: SrVO3 and SrTiO3
Ambroise van Roekeghem et al.
EPL (2014)
Structures and Phase Transition of a MoS2 Monolayer
M. Kan et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Interband and polaronic excitations in YTiO3 from first principles
Burak Himmetoglu et al.
PHYSICAL REVIEW B (2014)
Total energy calculations using DFT plus DMFT: Computing the pressure phase diagram of the rare earth nickelates
Hyowon Park et al.
PHYSICAL REVIEW B (2014)
Vacancies and small polarons in SrTiO3
Anderson Janotti et al.
PHYSICAL REVIEW B (2014)
Interface engineering of highly efficient perovskite solar cells
Huanping Zhou et al.
SCIENCE (2014)
Colossal resistance switching and band gap modulation in a perovskite nickelate by electron doping
Jian Shi et al.
NATURE COMMUNICATIONS (2014)
A polarity-induced defect mechanism for conductivity and magnetism at polar-nonpolar oxide interfaces
Liping Yu et al.
NATURE COMMUNICATIONS (2014)
Li-Doped Cr2MnO4 : A New p-Type Transparent Conducting Oxide by Computational Materials Design
Haowei Peng et al.
ADVANCED FUNCTIONAL MATERIALS (2013)
Electric Control of the Giant Rashba Effect in Bulk GeTe
Domenico Di Sante et al.
ADVANCED MATERIALS (2013)
Synthesis and Properties of Charge-Ordered Thallium Halide Perovskites, CsTl+0.5Tl3+0.5X3 (X = F or Cl): Theoretical Precursors for Superconductivity?
M. Retuerto et al.
CHEMISTRY OF MATERIALS (2013)
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
James E. Saal et al.
JOM (2013)
A large-energy-gap oxide topological insulator based on the superconductor BaBiO3
Binghai Yan et al.
NATURE PHYSICS (2013)
Hard x-ray photoemission and density functional theory study of the internal electric field in SrTiO3/LaAlO3 oxide heterostructures
E. Slooten et al.
PHYSICAL REVIEW B (2013)
Band alignment in LaAlO3/SrTiO3 oxide heterostructures inferred from hard x-ray photoelectron spectroscopy
G. Berner et al.
PHYSICAL REVIEW B (2013)
Effect of the accumulation of excess Ni atoms in the crystal structure of the intermetallic semiconductor n-ZrNiSn
V. A. Romaka et al.
SEMICONDUCTORS (2013)
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Anubhav Jain et al.
APL MATERIALS (2013)
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
Stefano Curtarolo et al.
COMPUTATIONAL MATERIALS SCIENCE (2012)
Band or Polaron: The Hole Conduction Mechanism in the p-Type Spinel Rh2ZnO4
Arpun R. Nagaraja et al.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY (2012)
Role of nonlocal exchange in the electronic structure of correlated oxides
Federico Iori et al.
PHYSICAL REVIEW B (2012)
Screened hybrid functional applied to 3d0→3d8 transition-metal perovskites LaMO3 (M = Sc-Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties
Jiangang He et al.
PHYSICAL REVIEW B (2012)
Covalency, double-counting, and the metal-insulator phase diagram in transition metal oxides
Xin Wang et al.
PHYSICAL REVIEW B (2012)
Finite-size supercell correction schemes for charged defect calculations
Hannu-Pekka Komsa et al.
PHYSICAL REVIEW B (2012)
Native defects in second-generation topological insulators: Effect of spin-orbit interaction on Bi2Se3
D. West et al.
PHYSICAL REVIEW B (2012)
Cation off-stoichiometry leads to high p-type conductivity and enhanced transparency in Co2ZnO4 and Co2NiO4 thin films
A. Zakutayev et al.
PHYSICAL REVIEW B (2012)
Tuning the two-dimensional electron gas at the LaAlO3/SrTiO3(001) interface by metallic contacts
Remi Arras et al.
PHYSICAL REVIEW B (2012)
Mapping Band Alignment across Complex Oxide Heterointerfaces
Bo-Chao Huang et al.
PHYSICAL REVIEW LETTERS (2012)
Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides
Tula R. Paudel et al.
ADVANCED FUNCTIONAL MATERIALS (2011)
Giant Rashba-type spin splitting in bulk BiTeI
K. Ishizaka et al.
NATURE MATERIALS (2011)
Electrostatic interactions between charged defects in supercells
Christoph Freysoldt et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2011)
Defect levels through hybrid density functionals: Insights and applications
Audrius Alkauskas et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2011)
Inverse design approach to hole doping in ternary oxides: Enhancing p-type conductivity in cobalt oxide spinels
J. D. Perkins et al.
PHYSICAL REVIEW B (2011)
Formation of oxygen vacancies and charge carriers induced in the n-type interface of a LaAlO3 overlayer on SrTiO3(001)
Yun Li et al.
PHYSICAL REVIEW B (2011)
Persistence of Jahn-Teller Distortion up to the Insulator to Metal Transition in LaMnO3
M. Baldini et al.
PHYSICAL REVIEW LETTERS (2011)
Dark States of Single Nitrogen-Vacancy Centers in Diamond Unraveled by Single Shot NMR
G. Waldherr et al.
PHYSICAL REVIEW LETTERS (2011)
Questionable collapse of the bulk modulus in CrN
Bjorn Alling et al.
NATURE MATERIALS (2010)
Tunable multifunctional topological insulators in ternary Heusler compounds
Stanislav Chadov et al.
NATURE MATERIALS (2010)
Generalized Koopmans density functional calculations reveal the deep acceptor state of NO in ZnO
Stephan Lany et al.
PHYSICAL REVIEW B (2010)
Origin of insulating behavior of the p-type LaAlO3/SrTiO3 interface: Polarization-induced asymmetric distribution of oxygen vacancies
Lixin Zhang et al.
PHYSICAL REVIEW B (2010)
Excited states of the negatively charged nitrogen-vacancy color center in diamond
Yuchen Ma et al.
PHYSICAL REVIEW B (2010)
Computation of correlation-induced atomic displacements and structural transformations in paramagnetic KCuF3 and LaMnO3
I. Leonov et al.
PHYSICAL REVIEW B (2010)
Progress and perspectives on electron-doped cuprates
N. P. Armitage et al.
REVIEWS OF MODERN PHYSICS (2010)
Accurate prediction of defect properties in density functional supercell calculations
Stephan Lany et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2009)
Reduction of the bulk modulus at high pressure in CrN
Francisco Rivadulla et al.
NATURE MATERIALS (2009)
Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface
Haijun Zhang et al.
NATURE PHYSICS (2009)
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
Stephan Lany et al.
PHYSICAL REVIEW B (2009)
X-ray photoemission studies of the metal-insulator transition in LaAlO3/SrTiO3 structures grown by molecular beam epitaxy
Y. Segal et al.
PHYSICAL REVIEW B (2009)
Fundamentals of zinc oxide as a semiconductor
Anderson Janotti et al.
REPORTS ON PROGRESS IN PHYSICS (2009)
In-gap electronic states responsible for the excellent thermoelectric properties of Ni-based half-Heusler alloys
Koji Miyamoto et al.
APPLIED PHYSICS EXPRESS (2008)
Electric-field-induced superconductivity in an insulator
K. Ueno et al.
NATURE MATERIALS (2008)
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
Stephan Lany et al.
PHYSICAL REVIEW B (2008)
Defect energy levels in density functional calculations: Alignment and band gap problem
Audrius Alkauskas et al.
PHYSICAL REVIEW LETTERS (2008)
Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2008)
Sources of electrical conductivity in SnO2
Abhishek Kumar Singh et al.
PHYSICAL REVIEW LETTERS (2008)
Novel Jeff=1/2 Mott state induced by relativistic spin-orbit coupling in Sr2IrO4
B. J. Kim et al.
PHYSICAL REVIEW LETTERS (2008)
Progress in perovskite nickelate research
G. Catalan
PHASE TRANSITIONS (2008)
Insights into current limitations of density functional theory
Aron J. Cohen et al.
SCIENCE (2008)
Non-intrinsic superconductivity in InN epilayers: Role of indium oxide
Abdul Kadir et al.
SOLID STATE COMMUNICATIONS (2008)
Present status of transparent conducting oxide ing oxide thin-film development for Indium-Tin-Oxide (ITO) substitutes
Tadatsugu Minami
THIN SOLID FILMS (2008)
Quantum spin hall insulator state in HgTe quantum wells
Markus Koenig et al.
SCIENCE (2007)
Origins of the doping asymmetry in oxides:: Hole doping in NiO versus electron doping in ZnO
Stephan Lany et al.
PHYSICAL REVIEW B (2007)
Nonstoichiometry as a source of magnetism in otherwise nonmagnetic oxides:: Magnetically interacting cation vacancies and their percolation
J. Osorio-Guillen et al.
PHYSICAL REVIEW B (2007)
Electron transport via polaron hopping in bulk TiO2:: A density functional theory characterization
N. Aaron Deskins et al.
PHYSICAL REVIEW B (2007)
Calculated electronic and magnetic properties of the half-metallic, transition metal based Heusler compounds
Hem C. Kandpal et al.
JOURNAL OF PHYSICS D-APPLIED PHYSICS (2007)
Dopability, intrinsic conductivity, and nonstoichiometry of transparent conducting oxides
Stephan Lany et al.
PHYSICAL REVIEW LETTERS (2007)
First-principles LDA plus U and GGA plus U study of cerium oxides: Dependence on the effective U parameter
Christoph Loschen et al.
PHYSICAL REVIEW B (2007)
Highly efficient organic devices based on electrically doped transport layers
K. Walzer et al.
CHEMICAL REVIEWS (2007)
Quantum spin Hall effect and topological phase transition in HgTe quantum wells
B. Andrei Bernevig et al.
SCIENCE (2006)
Influence of the exchange screening parameter on the performance of screened hybrid functionals
Aliaksandr V. Krukau et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Metal-insulator transition in Ca1-xNaxIrO3 with post-perovskite structure
K. Ohgushi et al.
PHYSICAL REVIEW B (2006)
LDA plus DMFT computation of the electronic spectrum of NiO
X. Ren et al.
PHYSICAL REVIEW B (2006)
Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional
P. Jeffrey Hay et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Electronic structure calculations with dynamical mean-field theory
G. Kotliar et al.
REVIEWS OF MODERN PHYSICS (2006)
Model for vacancy-induced d0 ferromagnetism in oxide compounds
G Bouzerar et al.
PHYSICAL REVIEW LETTERS (2006)
Ferromagnetism in HfO2 induced by hole doping:: First-principles calculations
HM Weng et al.
PHYSICAL REVIEW B (2006)
Magnetism without magnetic ions:: Percolation, exchange, and formation energies of magnetism-promoting intrinsic defects in CaO
J Osorio-Guillén et al.
PHYSICAL REVIEW LETTERS (2006)
Why some interfaces cannot be sharp
N Nakagawa et al.
NATURE MATERIALS (2006)
Doping a Mott insulator: Physics of high-temperature superconductivity
PA Lee et al.
REVIEWS OF MODERN PHYSICS (2006)
Magnetism in hafnium dioxide
JMD Coey et al.
PHYSICAL REVIEW B (2005)
Ferromagnetism driven by intrinsic point defects in HfO2 -: art. no. 217205
C Das Pemmaraju et al.
PHYSICAL REVIEW LETTERS (2005)
Donor impurity band exchange in dilute ferromagnetic oxides
JMD Coey et al.
NATURE MATERIALS (2005)
A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface
A Ohtomo et al.
NATURE (2004)
Hole-mediated stabilization of cubic GaN
GM Dalpian et al.
PHYSICAL REVIEW LETTERS (2004)
Electric field effect in atomically thin carbon films
KS Novoselov et al.
SCIENCE (2004)
Valence compounds versus metals.: Synthesis, characterization, and electronic structures of cubic Ae4Pn3 phases in the systems Ae = Ca, Sr, Ba, Eu; Pn = As, Sb, Bi
B Li et al.
INORGANIC CHEMISTRY (2003)
Universal alignment of hydrogen levels in semiconductors, insulators and solutions
CG Van de Walle et al.
NATURE (2003)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
The superconductivity of Sr2RuO4 and the physics of spin-triplet pairing
AP Mackenzie et al.
REVIEWS OF MODERN PHYSICS (2003)
Possible path to a new class of ferromagnetic and half-metallic ferromagnetic materials
IS Elfimov et al.
PHYSICAL REVIEW LETTERS (2002)
Photoemission spectral weight transfer and mass renormalization in the Fermi-liquid system La1-xSrxTiO3+y/2
T Yoshida et al.
EUROPHYSICS LETTERS (2002)
n-type doping of oxides by hydrogen
Ç Kiliç et al.
APPLIED PHYSICS LETTERS (2002)
Lithium doping of semiconducting organic charge transport materials
G Parthasarathy et al.
JOURNAL OF APPLIED PHYSICS (2001)
Intrinsic n-type versus p-type doping asymmetry and the defect physics of ZnO -: art. no. 075205
SB Zhang et al.
PHYSICAL REVIEW B (2001)
Hydrogen as a cause of doping in zinc oxide
CG Van de Walle
PHYSICAL REVIEW LETTERS (2000)
Microscopic origin of the phenomenological equilibrium doping limit rule'' in n-type III-V semiconductors
SB Zhang et al.
PHYSICAL REVIEW LETTERS (2000)
Share Paper
