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Machine learning has been establishing its potential in multiple areas of condensed matter physics and materials science. Here we develop and use an unsupervised machine learning workflow within a framework of first-principles-based…
Different configurations of magnetic orders and cation distributions for NiFe2O4 are studied by the density functional based methods with the possible inclusion of the on-site Coulomb interaction U. The lowest energy state is an inverse…
Ni-doped MoS$_2$ is a layered material with useful tribological, optoelectronic, and catalytic properties. Experiment and theory on doped MoS$_2$ has focused mostly on monolayers or finite particles: theoretical studies of bulk Ni-doped…
We present a phase-resolved investigation of Ni-based oxides and hydroxides relevant to the oxygen evolution reaction (OER), combining ground-state DFT+U calculations with operando and in situ Raman spectroscopy, supported by…
Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…
Ti-6Al-4V is a titanium alloy with excellent properties for lightweight applications and its production through Additive Manufacturing processes is attractive for different industrial sectors. In this work, the influence of mechanical…
The application of gate voltages in heavy metal/ferromagnet/Oxide multilayer stacks has been identified as one possible candidate to manipulate their anisotropy at will. However, this method has proven to show a wide variety of behaviours…
The discovery of ferroelectricity in HfO$_2$-based thin films opens up new opportunities for using this silicon-compatible ferroelectric to realize low-power logic circuits and high-density non-volatile memories. The functional performances…
Synthesizing new metal-organic frameworks (MOFs) is a challenging task, as the size, morphology, polymorph and type and number of defects present on the synthesis product may depend on many variables, including temperature, solvent,…
Predictive computational modeling of polymer materials is necessary for the efficient design of composite materials and the corresponding processing methods. Molecular dynamics (MD) modeling is especially important for establishing accurate…
Despite decades of study, the identity of the dominant \ce{Li+}-conducting phase within the inorganic SEI of Li-ion batteries remains unresolved. While the mosaic model describes LiF/\ce{Li2O}/\ce{Li2CO3} nanocrystallites within a…
Universal machine-learned interatomic potentials (uMLIPs) offer a promising approach to performing atomistic simulations at near-DFT accuracy with greatly reduced computational cost. Here, we present a new high-temperature benchmarking…
Ultrasnsitive multi-mode electron spin resonance spectroscopy in the $SrLaAlO_4$ dielectric resonator at $20~mK$ reveals ferromagnetic states of $Mn^{4+}$ impurity ion. The formation of ferromagnetic states in the $MnO_6$ complex implies to…
The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…
The demagnetizing factor has an important effect on the physics of ferromagnets. For cuboidal samples it depends on susceptibility and the historic problem of determining this function continues to generate theoretical and experimental…
Realistic models of amorphous ZrO2 are generated in a ``melt-and-quench'' fashion using ab-initio molecular dynamics in a plane-wave pseudopotential formulation of density-functional theory. The structural properties of the resulting…
Proximity ferroelectricity is a novel paradigm for inducing ferroelectricity in a non-ferroelectric polar material such as AlN or ZnO that are typically unswitchable with an external field below their dielectric breakdown field. When placed…
We report on vacancy induced half-metallicity in the prototype Mott-insulating substances MnO and NiO. By embedding a cation-vacancy into a magnetic system a new road opens up to the construction of half-metallic antiferromagnets. For…
The structural, electronic, and dielectric (optical) properties of graphene-like 2D MgO monolayer have been explored through first-principles calculations under bi-axial tensile and compressive mechanical strain within a range of -10% to…
With the experimental data at the national nuclear data center, NNDC, we investigate systematically the emerging nuclear structure properties in the first 2+ excited energies, E(2+) and their energy ratios to the first 4+ levels, R =…