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19942026
most citedNew Tolerance Factor to Predict the Stability of Perovskite Oxides and Halides

1.8k citations

Showing 2005 · cond-mat.mtrl-sciShow all

12 papers · 2 filters

cond-mat.mtrl-sci2005★ 33 cited

Multiple charging of InAs/GaAs quantum dots by electrons or holes: addition energies and ground-state configurations

Lixin He, Alex Zunger

Atomistic pseudopotential plus configuration interaction calculations of the energy needed to charge dots by either electrons or holes are described, and contrasted with the widely…

cond-mat.mtrl-sci2005★ 135 cited

Electron-induced stabilization of ferromagnetism in GaGdN

Gustavo M. Dalpian, Su-Huai Wei

Using {\it ab initio} band structure calculations and symmetry arguments, we show that the magnetic property of GaGdN is drastically different from TM-doped GaN. The co…

cond-mat.mtrl-sci2005★ 103 cited

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

We calculate the height dependence of recombination energies, polarization and radiative lifetimes of the optical transitions of various excitonic complexes: neutral excitons (X^0)…

cond-mat.mtrl-sci2005★ 36 cited

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

We study the orbital and spin configurations of up to six electrons or holes charged into self-assembled InAs/GaAs quantum dots via single-particle pseudopotential and many-particl…

cond-mat.mtrl-sci2005★ 48 cited

Origin of transition metal clustering tendencies in GaAs based dilute magnetic semiconductors

Priya Mahadevan, J. M. Osorio-Guillen, Alex Zunger

While isovalent doping of GaAs (e.g. by In) leads to a repulsion between the solute atoms, two Cr, Mn, or Fe atoms in GaAs are found to have lower energy than the well-separated pa…

cond-mat.mtrl-sci2005★ 142 cited

Band structure model of magnetic coupling in semiconductors

Gustavo M. Dalpian, Su-Huai Wei, X. G. Gong +2

We present a unified band structure model to explain magnetic ordering in Mn-doped semiconductors. This model is based on the - and - level repulsions between the Mn io…

cond-mat.mtrl-sci2005★ 18 cited

Transition from Ferromagnetism to Antiferromagnetism in GaMnN

Gustavo M. Dalpian, Su-Huai Wei

Using density functional theory, we study the magnetic stability of the GaMnN alloy system. We show that unlike GaMnAs, which shows only ferromagnetic (FM)…

cond-mat.mtrl-sci2005★ 18 cited

Pressure effects on neutral and charged excitons in self-assembled InGaAs/GaAs quantum dots

Gustavo A. Narvaez, Gabriel Bester, Alex Zunger

By combining an atomistic pseudopotential method with the configuration interaction approach, we predict the pressure dependence of the binding energies of neutral and charged exci…

cond-mat.mtrl-sci2005★ 41 cited

Singlet-triplet splitting, correlation and entanglement of two electrons in quantum dot molecules

Lixin He, Gabriel Bester, Alex Zunger

Starting with an accurate pseudopotential description of the single-particle states, and following by configuration-interaction treatment of correlated electrons in vertically coup…

cond-mat.mtrl-sci2005★ 654 cited

Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors

S. Lany, A. Zunger

Using first-principles electronic structure calculations we identify the anion vacancies in II-VI and chalcopyrite Cu-III-VI2 semiconductors as a class of intrinsic defects that ca…

cond-mat.mtrl-sci2005★ 48 cited

Dependence of the electronic structure of self-assembled InGaAs/GaAs quantum dots on height and composition

Gustavo A. Narvaez, Gabriel Bester, Alex Zunger

While electronic and spectroscopic properties of self-assembled In_{1-x}Ga_{x}As/GaAs dots depend on their shape, height and alloy compositions, these characteristics are often not…

cond-mat.mtrl-sci2005★ 37 cited

Electric field control and optical signature of entanglement in quantum dot molecules

Gabriel Bester, Alex Zunger

The degree of entanglement of an electron with a hole in a vertically coupled self-assembled dot molecule is shown to be tunable by an external electric field. Using atomistic pseu…