143 citations · 702 across the 18 of their papers we have counts for
18 papers
Band Offsets at β/γ- Interface
Huan Liu, Ilja Makkonen, Calliope Bazioti +4
Ultrawide bandgap semiconductor gallium oxide (Ga2O3) and its polymorphs have recently attracted increasing attention across physics, materials science, and electronics communities…
Compton scattering study of strong orbital delocalization in a LiNiO cathode
Veenavee Nipunika Kothalawala, Kosuke Suzuki, Johannes Nokelainen +17
Cobalt is used in Li-ion batteries, but it is expensive and could be replaced by nickel to deliver better performance at a lower cost. With this motivation, we discuss how the char…
Quantum Monte Carlo study of Doppler broadening of positron annihilation radiation in semiconductors and insulators
Kristoffer Simula, Jan Härkönen, Iuliia Zhelezova +3
Positron annihilation in solid state matter can be utilized to detect and identify open-volume defects. The momentum distribution of the annihilation radiation is an important obse…
Calculation of the energies of the multideterminant states of the nitrogen vacancy center in diamond with quantum Monte Carlo
Kristoffer Simula, Ilja Makkonen
Certain point defects in solids can efficiently be used as qubits for applications in quantum technology. They have spin states that are initializable, readable, robust, and can be…
Quantum Monte Carlo study of positron lifetimes in solids
K. A. Simula, J. E. Muff, I. Makkonen +1
We present an analysis of positron lifetimes in solids with unprecedented depth. Instead of modeling correlation effects with density functionals, we study positron-electron wave f…
Split Ga vacancies and the unusually strong anisotropy of positron annihilation spectra in -GaO
Antti Karjalainen, Vera Prozheeva, Kristoffer Simula +4
We report a systematic first principles study on positron annihilation parameters in the -GaO lattice and Ga mono-vacancy defects complemented with orientation-dependent…