337 citations · 952 across the 17 of their papers we have counts for
8 papers · 1 filter
Is the doped MoS2 basal plane an efficient hydrogen evolution catalyst? Calculations of voltage-dependent activation energy
Sander Ø. Hanslin, Hannes Jónsson, Jaakko Akola
Transition metal dichalcogenides are cheap and earth-abundant candidates for the replacement of precious metals as catalyst materials. Experimental measurements of the hydrogen evo…
Machine-learned model Hamiltonian and strength of spin-orbit interaction in strained Mg2X (X = Si, Ge, Sn, Pb)
Mohammad Alidoust, Erling Rothmund, Jaakko Akola
Machine-learned multi-orbital tight-binding (MMTB) Hamiltonian models have been developed to describe the electronic characteristics of intermetallic compounds $\rm Mg_2Si, Mg_2Ge,…
Comparison of Optical Response from DFT Random Phase Approximation and Low-Energy Effective Model: Strained Phosphorene
Mohammad Alidoust, Erlend E. Isachsen, Klaus Halterman +1
The engineering of the optical response of materials is a paradigm that demands microscopic-level accuracy and reliable predictive theoretical tools. Here we compare and contrast t…
Density functional simulations of pressurized Mg-Zn and Al-Zn alloys
Mohammad Alidoust, David Kleiven, Jaakko Akola
The Mg-Zn and Al-Zn binary alloys have been investigated theoretically under static isotropic pressure. The stable phases of these binaries on both initially hexagonal-close-packed…
Strain-Engineered Widely-Tunable Perfect Absorption Angle in Black Phosphorus from First-Principles
Mohammad Alidoust, Klaus Halterman, Douxing Pan +2
Using the density functional theory of electronic structure, we compute the anisotropic dielectric response of bulk black phosphorus subject to strain. Employing the obtained permi…
CLEASE: A versatile and user-friendly implementation of Cluster Expansion method
Jin Hyun Chang, David Kleiven, Marko Melander +3
Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sector…