Acceptor defects and impurities play a critical role in the performance of GaN‐based
devices. Mg is the only acceptor impurity that gives rise to p‐type conductivity, while other …

Atomically thin two-dimensional (2D) materials are ideal host systems for quantum defects
as they offer easier characterisation, manipulation and read-out of defect states as …

The very old and successful density-functional technique of half-occupation is revisited [JC
Slater, Adv. Quant. Chem. 6, 1 (1972)]. We use it together with the modern exchange …

A large number of oxides has been investigated in the last twenty years as possible new
materials for various applications ranging from opto-electronics to heterogeneous catalysis …

The development of efficient and high‐brilliance white‐light sources is an essential
contribution to innovative emission technologies. Materials exhibiting strong nonlinear …

Using spin-polarized first-principles calculations based on density functional theory, we
study the stability, electronic properties and magnetic behavior induced by hole-doping of …

The structural and electronic properties of rare-earth (RE)(Eu, Er, and Tm) related defect
pairs in GaN have been investigated theoretically. Based on LDA+ U total-energy …

Density-functional theory calculations on P-rich InP (001): H surfaces are presented.
Depending on temperature, pressure and substrate doping, hydrogen desorption or …

Polarons in dielectric crystals play a crucial role for applications in integrated electronics and
optoelectronics. In this work, we use density-functional theory and Green's function methods …

Combining electron paramagnetic resonance, density functional theory, and positron
annihilation spectroscopy (PAS), we identify the nitrogen interstitial defect in GaN. The …