Publications (79)
Changes in charge density vs changes in formal oxidation states: The case of Sn halide perovskites and their ordered vacancy analogues
Gustavo M. Dalpian, Qihang Liu, Constantinos C. Stoumpos +4
Genetic Design of Enhanced Valley Splitting towards a Spin Qubit in Silicon
Lijun Zhang, Jun-Wei Luo, A. L. Saraiva +2
Intrinsic circular polarization in centrosymmetric stacks of transition-metal dichalcogenides
Qihang Liu, Xiuwen Zhang, Alex Zunger
Bond disproportionation, charge self-regulation and ligand holes in s-p and in d electron ABX3 perovskites by density functional theory
Gustavo Martini Dalpian, Qihang Liu, Julien Varignon +2
Singlet-triplet splitting, correlation and entanglement of two electrons in quantum dot molecules
Lixin He, Gabriel Bester, Alex Zunger
Excitonic exchange effects on the radiative decay time of monoexcitons and biexcitons in quantum dots
Gustavo A. Narvaez, Gabriel Bester, Alberto Franceschetti +1
Predicted Realization of Cubic Dirac Fermion in Quasi-One-Dimensional Transition-Metal MonoChalcogenides
Qihang Liu, Alex Zunger
Ni-Au: A testing ground for theories of phase stability
C. Wolverton, Alex Zunger
False-positive and False-negative assignments of Topological Insulators in Density-Functional Theory and Hybrids
Julien Vidal, Xiuwen Zhang, Liping Yu +2
Minimal Ingredients for Orbital Texture Switches at Dirac Points in Strong Spin-Orbit Coupled Materials
J. A. Waugh, T. Nummy, S. Parham +4
Origin of room-temperature ferromagnetism in Mn doped semiconducting CdGeP2
Priya Mahadevan, Alex Zunger
Prediction of large linear-in-k spin splitting for holes in the 2D GaAs/AlAs system
Jun-Wei Luo, Athanasios N. Chantis, Mark van Schilfgaarde +2
Intrinsic transparent conductors without doping
Xiuwen Zhang, Lijun Zhang, John D. Perkins +1
Mott gapping in 3d ABO3 perovskites without Mott-Hubbard interelectronic U
Julien Varignon, Manuel Bibes, Alex Zunger
Electronic structures of (In,Ga)As/GaAs quantum dot molecules made of dots with dissimilar sizes
Lixin He, Alex Zunger
Polytypism in LaOBiS2-type compounds based on different three-dimensional stacking sequences of two-dimensional BiS2 layers
Qihang Liu, Xiuwen Zhang, Alex Zunger
Addition spectra of quantum dots: The role of dielectric mismatch
Alberto Franceschetti, Andrew Williamson, Alex Zunger
Theory of excitonic spectra and entanglement engineering in dot molecules
Gabriel Bester, J. Shumway, Alex Zunger
Search and design of nonmagnetic centrosymmetric layered crystals with large local spin polarization
Qihang Liu, Xiuwen Zhang, Hosub Jin +4
Electric field control and optical signature of entanglement in quantum dot molecules
Gabriel Bester, Alex Zunger
Pressure effects on neutral and charged excitons in self-assembled InGaAs/GaAs quantum dots
Gustavo A. Narvaez, Gabriel Bester, Alex Zunger
Calculation of conduction-to-conduction and valence-to-valence transitions between bound states in (In,Ga)As/GaAs quantum dots
Gustavo A. Narvaez, Alex Zunger
Dependence of the electronic structure of self-assembled InGaAs/GaAs quantum dots on height and composition
Gustavo A. Narvaez, Gabriel Bester, Alex Zunger
Carrier relaxation mechanisms in self-assembled (In,Ga)As/GaAs quantum dots: Efficient P -> S Auger relaxation of electrons
Gustavo A. Narvaez, Gabriel Bester, Alex Zunger
Anti-doping in Insulators and Semiconductors having Intermediate Bands with Trapped Carriers
Qihang Liu, Gustavo M. Dalpian, Alex Zunger
Multiple charging of InAs/GaAs quantum dots by electrons or holes: addition energies and ground-state configurations
Lixin He, Alex Zunger
Excitons, biexcitons and trions in self-assembled (In,Ga)As/GaAs quantum dots: Recombination energies, polarization and radiative lifetimes versus dot height
Gustavo A. Narvaez, Gabriel Bester, Alex Zunger
Point-charge electrostatics in disordered alloys
C. Wolverton, Alex Zunger, S. Froyen +1
Can a half-metallic zincblende-type structure be stabilized via epitaxy?
Yu-Jun Zhao, Alex Zunger
BAs and boride III-V alloys
Gus L. W. Hart, Alex Zunger
Cation ordering induced polarization enhancement for $PbTiO_3$-$SrTiO_3$ ferroelectric-dielectric superlattices
Junkai Deng, Alex Zunger, Jefferson Zhe Liu
Invertible and Non-invertible Alloy Ising Models
C. Wolverton, Alex Zunger, B. Schonfeld
Functionality-directed Screening of Pb-free Hybrid Organic-inorganic Perovskites with Desired Intrinsic Photovoltaic Functionalities
Dongwen Yang, Jian Lv, Xingang Zhao +5
Statistical Properties of Exciton Fine Structure Splittings and Polarization Angles in Quantum Dot Ensembles
Ming Gong, B. Hofer, E. Zallo +5
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
Stephan Lany, Alex Zunger
Nominally forbidden transitions in the interband optical spectrum of quantum dots
Gustavo A. Narvaez, Alex Zunger
Unusual direction dependence of exchange energies in GaAs:Mn - Is the RKKY description relevant
Priya Mahadevan, Alex Zunger, D. D. Sarma +1
Disorder-Induced Weyl Semimetal Phase and Sequential Band Inversions in PbSe-SnSe Alloys
Zhi Wang, Qihang Liu, Alex Zunger
A polarity-induced defect mechanism for conductivity and magnetism at polar-nonpolar oxide interfaces
Liping Yu, Alex Zunger
A pseudopotential study of electron-hole excitations in colloidal, free-standing InAs quantum dots
A. J. Williamson, Alex Zunger
Electric Field Induced Topological Phase Transition in Two-Dimensional Few-layer Black Phosphorus
Qihang Liu, Xiuwen Zhang, L. B. Abdalla +2
Orbital mapping of energy bands and the truncated spin polarization in three-dimensional Rashba semiconductors
Qihang Liu, Xiuwen Zhang, J. A. Waugh +2
Asymmetry in self-assembled quantum dot-molecules made of identical InAs/GaAs quantum dots
Lixin He, Gabriel Bester, Alex Zunger
Trends in ferromagnetism, hole localization, and acceptor level depth for Mn substitution in
Priya Mahadevan, Alex Zunger
A polymorphous band structure model of gapping in the anti-ferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO
Giancarlo Trimarchi, Alex Zunger
Electronic phase diagrams of carriers in self-assembled InAs/GaAs quantum dots: violation of Hund's rule and the Aufbau principle for holes
Lixin He, Gabriel Bester, Alex Zunger
Split Dirac cones in HgTe/CdTe quantum wells due to symmetry-enforced level anticrossing at interfaces
S. A. Tarasenko, M. V. Durnev, M. O. Nestoklon +3
Alloy theory with atomic resolution for Rashba or topological systems
Zhi Wang, Jun-Wei Luo, Alex Zunger
Transforming common III-V and II-VI semiconductor compounds into topological heterostructures: The case of CdTe/InSb superlattices
Qihang Liu, Xiuwen Zhang, L. B. Abdalla +1
Highly-reduced Fine-structure splitting in InAs/InP quantum dots offering efficient on-demand 1.55 $μ$m entangled photon emitter
Lixin He, Ming Gong, Chuan-Feng Li +2
Origin of transition metal clustering tendencies in GaAs based dilute magnetic semiconductors
Priya Mahadevan, J. M. Osorio-Guillen, Alex Zunger
Prediction of a Strain Induced Conduction Band Minimum in Embedded Quantum Dots
A. J. Williamson, Alex Zunger, A. Canning
Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds
Romain Gautier, Xiuwen Zhang, Linhua Hu +6
Hidden spin polarization in inversion-symmetric bulk crystals
Xiuwen Zhang, Qihang Liu, Jun-Wei Luo +2
The enabling electronic motif for topological insulation in ABO3 perovskites and its structural stability
Xiuwen Zhang, Leonardo B. Abdalla, Qihang Liu +1
Evaluating and improving the cluster variation method entropy functional for Ising alloys
Luiz G. Ferreira, C. Wolverton, Alex Zunger
Realization of predicted exotic materials: The burden of proof
Oleksandr I. Malyi, Gustavo M. Dalpian, Xingang Zhao +2
The paper argues that predictions of exotic topological materials must be accompanied by assessments of thermodynamic stability, and demonstrates how total (electron‑plus‑ion) ener…
Theoretical interpretation of the experimental electronic structure of lens shaped, self-assembled InAs/GaAs quantum dots
A. J. Williamson, L. W. Wang, Alex Zunger
Comment on "Quantum Confinement and Optical Gaps in Si Nanocrystals"
Alberto Franceschetti, Lin-Wang Wang, Alex Zunger
Topological insulators vs. topological Dirac semimetals in honeycomb compounds
Xiuwen Zhang, Qihang Liu, Qiunan Xu +2
Origin of band gaps in 3d perovskite oxides
Julien Varignon, Manuel Bibes, Alex Zunger
Formation and composition-dependent properties of alloys of cubic halide perovskites
Gustavo M. Dalpian, Xingang Zhao, Lawrence Kazmerski +1
Importance of second-order piezoelectric effects in zincblende semiconductors
Gabriel Bester, Xifan Wu, David Vanderbilt +1
Manybody GW calculation of the oxygen vacancy in ZnO
Stephan Lany, Alex Zunger
Effects of anharmonic strain on phase stability of epitaxial films and superlattices: applications to noble metals
V. Ozolins, C. Wolverton, Alex Zunger
Cu-In Halide Perovskite solar absorbers
Xin-Gang Zhao, Dongwen Yang, Yuanhui Sun +4
Supercoupling between heavy-hole and light-hole states in self-assembled quantum dots
Jun-Wei Luo, Gabriel Bester, Alex Zunger
Calculation of near-field scanning optical images of exciton, charged excition and multiexciton wavefunctions in self-assembled InAs/GaAs quantum dots
Lixin He, Gabriel Bester, Zhiqiang Su +1
Electron doping of proposed quantum spin liquid kagomé Zn-Cu hydroxyl-halides produces localized states in the band gap
Qihang Liu, Qiushi Yao, Z. A. Kelly +4
Metal-nonmetal transition and excitonic ground state in InAs/InSb quantum dots
Lixin He, Gabriel Bester, Alex Zunger
Ferromagnetism in Mn doped GaAs due to substitutional-interstitial complexes
Priya Mahadevan, Alex Zunger
Design and discovery of a novel Half-Heusler transparent hole conductor made of all-metallic heavy elements
Feng Yan, Xiuwen Zhang, Yonggang Yu +4
First-principles investigation of the assumptions underlying Model-Hamiltonian approaches to ferromagnetism of 3d impurities in III-V semiconductors
Priya Mahadevan, Alex Zunger
Predicted electronic markers for polytypes of LaOBiS2 examined via angular resolved photoemission spectroscopy
Xiaoqing Zhou, Qihang Liu, J. A. Waugh +7
Predicion of charge separation in GaAs/AlAs cylindrical Russian Doll nanostructures
Jeongnim Kim, Lin-Wang Wang, Alex Zunger
Uncovering and tailoring hidden Rashba spin-orbit splitting in centrosymmetric crystals
Linding Yuan, Qihang Liu, Xiuwen Zhang +3
Cation- and vacancy-ordering in Li_xCoO_2
C. Wolverton, Alex Zunger
Correlation versus mean-field contributions to excitons, multi-excitons, and charging energies in semiconductor quantum dots
J. Shumway, A. Franceschetti, Alex Zunger
Effects of atomic clustering on the optical properties of III-V alloys
Kurt A. Mader, Alex Zunger