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68 papers · 1 filter
Engineering Electrochromism in Ni-Deficient NiO through Defect, Dopant, and Strain Coupling
Katarina Jakovljević, Ana S. Dobrota, Igor A. Pašti +1
The electrochromic response of Ni-deficient NiO is governed by vacancy-mediated electronic processes that can be strongly influenced by dopant chemistry and lattice deformation. Us…
Defect-Engineered h-BN as a Platform for Single-Atom HER Catalysts: Descriptor Screening Refined by Electrochemical Stability Analysis
Ana S. Dobrota, Natalia V. Skorodumova, Igor A. Pašti
Defect engineering enables hexagonal boron nitride (h-BN) to act as a platform for stabilizing isolated metal atoms, yet systematic identification of catalytically viable motifs re…
Phonon frequency comb close to an isolated Einstein mode in InSiTe3
Tea Belojica, Jovan Blagojević, Sanja Djurdjić Mijin +10
The emergence of phonon frequency combs exemplifies a rare and intriguing phenomenon in quantum solids. Materials with distinctive phonon band structures are especially promising f…
Single-Atom Adsorption on h-BN along the Periodic Table of Elements: From Pristine Surface to Vacancy-Engineered Sites
Ana S. Dobrota, Natalia V. Skorodumova, Igor A. Pašti
The adsorption of single atoms on pristine and defected hexagonal boron nitride (h-BN) was systematically investigated using density functional theory. Elements from the first thre…
AMaRaNTA: Automated First-Principles Exchange Parameters In 2D Magnets
Federico Orlando, Andrea Droghetti, Lorenzo Varrassi +7
Two-dimensional (2D) magnets host a wide range of exotic magnetic textures, whose low-energy excitations and finite-temperature properties are typically described by effective spin…
Hole doping as an efficient route to increase the Curie temperature in monolayer CrI
Marko Orozović, Božidar N. Šoškić, Silvia Picozzi +2
Two-dimensional van der Waals (vdW) magnets offer unprecedented opportunities to control magnetism at the atomic scale. Through charge carrier doping - realized by electrostatic ga…