171 citations · 1.3k across the 32 of their papers we have counts for
32 papers
Efficient method for calculating Raman spectra of solids with impurities and alloys and its application to two-dimensional transition metal dichalcogenides
Arsalan Hashemi, Arkady V. Krasheninnikov, Martti Puska +1
Raman spectroscopy is a widely used, powerful, and nondestructive tool for studying the vibrational properties of bulk and low-dimensional materials. Raman spectra can be simulated…
Plasmon excitations in mixed metallic nanoarrays
Kevin Conley, Neha Nayyar, Tuomas P. Rossi +4
We study the plasmonic properties of arrays of atomic chains which comprise noble (Cu, Ag, and Au) and transition (Pd, Pt) metal atoms using time-dependent density-functional theor…
Electonic transport properties of nitrate-doped carbon nanotube networks
T. Ketolainen, V. Havu, E. Ö. Jónsson +1
The conductivity of carbon nanotube (CNT) networks can be improved markedly by doping with nitric acid. In the present work, CNTs and junctions of CNTs functionalized with NO m…
Kohn-Sham decomposition in real-time time-dependent density-functional theory: An efficient tool for analyzing plasmonic excitations
Tuomas P. Rossi, Mikael Kuisma, Martti J. Puska +2
The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles…
Theory and applications of generalized Pipek--Mezey Wannier functions
Elvar Ö. Jónsson, Susi Lehtola, Martti Puska +1
The theory for the generation of Wannier functions within the generalized Pipek--Mezey approach [Lehtola, S.; Jónsson, H. J. Chem. Theory Comput. 2014, 10, 642] is presented and an…
Effect of interface geometry on electron tunnelling in Al/AlO/Al junctions
M Koberidze, A V Feshchenko, M J Puska +2
We investigate how different interface geometries of an Al/AlO junction, a common component of modern tunnel devices, affect electron transport through the tunnel barrier.…