DFT+Ustudy of electrical levels and migration barriers of early3dand4dtransition metals in silicon

Titanium in silicon: Lattice positions and electronic properties

(2014) V. P. Markevich et al.   APPLIED PHYSICS LETTERS

Detection of a Molybdenum Acceptor Level in N-Type Silicon

(2014) Steven M. Cox   ECS Journal of Solid State Science and Technology

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

(2013) Burak Himmetoglu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Role of screening in the density functional applied to transition-metal defects in semiconductors

(2013) Viktor Ivády et al.   PHYSICAL REVIEW B

Recombination via point defects and their complexes in solar silicon

(2012) A. R. Peaker et al.   PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE

Activation Energies for Diffusion of Defects in Silicon: The Role of the Exchange-Correlation Functional

(2011) Stefan K. Estreicher et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Density functional theory calculations for a single Re impurity in silicon

(2011) M. Wierzbowska et al.   PHYSICAL REVIEW B

First-principles study of electronic and structural properties of CuO

(2011) Burak Himmetoglu et al.   PHYSICAL REVIEW B

Temperature dependent carrier lifetime studies of Mo in crystalline silicon

(2010) Bijaya B. Paudyal et al.   JOURNAL OF APPLIED PHYSICS

Defect levels through hybrid density functionals: Insights and applications

(2010) Audrius Alkauskas et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Accurate defect levels obtained from the HSE06 range-separated hybrid functional

(2010) Peter Deák et al.   PHYSICAL REVIEW B

Ti, Fe, and Ni in Si and their interactions with the vacancy and theAcenter: A theoretical study

(2010) D. J. Backlund et al.   PHYSICAL REVIEW B

Jdependence in theLSDA+Utreatment of noncollinear magnets

(2010) Eric Bousquet et al.   PHYSICAL REVIEW B

A Density Functional Theory + U Study of Oxygen Vacancy Formation at the (110), (100), (101), and (001) Surfaces of Rutile TiO2

(2009) Benjamin J. Morgan et al.   Journal of Physical Chemistry C

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Assessment through first-principles calculations of an intermediate-band photovoltaic material based on Ti-implanted silicon: Interstitial versus substitutional origin

(2009) K. Sánchez et al.   PHYSICAL REVIEW B

Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors

(2009) Stephan Lany et al.   PHYSICAL REVIEW B

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

Iron in silicon: Interactions with radiation defects, carbon, and oxygen

(2008) S. K. Estreicher et al.   PHYSICAL REVIEW B

First-principles study of transition metal impurities in Si

(2008) Z. Z. Zhang et al.   PHYSICAL REVIEW B