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Soft drop, a technique originally developed in the context of jet physics in proton-proton collisions in order to reduce the contamination from non-perturbative effects, is applied to event shapes in electron-positron annihilation. In…
We investigate the electronic structure of BaIrO3, an interesting compound exhibiting charge density wave transition in its insulating phase and ferromagnetic transition at the same temperature, using full potential linearized augmented…
BaZrO3 exhibits excellent proton conductivity and good high-temperature stability. It is therefore a promising electrolyte material for solid oxide fuel cells. The stability of BaZrO3 at high temperatures is generally explained by the low…
Low-energy instabilities in the hole doped cuprates include, besides short range antiferromagnetic fluctuations and superconductivity, also ubiquitous translational and rotational symmetry breakings. The overwhelming majority of…
Emitting dipole orientation (EDO) is an important issue of emitting materials in organic light-emitting diodes (OLEDs) for an increase of outcoupling efficiency of light. The origin of preferred orientation of emitting dipole of spherically…
The effect of electron doping on the structural, transport, and magnetic properties of Mn (IV) - rich Ca1-xYxMnO3 (x < 0.2) samples have been investigated using neutron diffraction, neutron depolarization, magnetization and resistivity…
We study energetics and the nature of both homogeneous and mixed spin (MS) states in LaCoO$_3$ incorporating structural changes of the crystal volume expansion and the Co-O bond disproportionation (BD) during the spin-state transition using…
Accurate predictions of the properties of transition metal oxides using density functional theory (DFT) calculations are essential for the computational design of energy materials. In this work, we investigate the anomalous reversal of the…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT). However, running large simulation cells with DFT is…
New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very high theoretical capacity, in practice, its performance is…
La doped SrFeO$_{3}$, La$_{1/3}$Sr$_{2/3}$FeO$_{3}$, exhibits a metal-to-insulator transition accompanied by both antiferromagnetic and charge ordering states along with the Fe-O bond disproportionation below a critical temperature near…
YTiO3, as a prototypical Mott insulator, has been the subject of numerous experimental investigations of its electronic structure. The onset of absorption in optical conductivity measurements has generally been interpreted to be due to…
Motivated by the radiation damage of solar panels in space, firstly, the results of Monte Carlo particle transport simulations are presented for proton impact on triple-junction Ga$_{0.5}$In$_{0.5}$P/GaAs/Ge solar cells, showing the proton…
A long standing puzzle regarding the disparity of local and long range CuO6 octahedral tilt correlations in the underdoped regime of La2-xBaxCuO4 is addressed by utilizing complementary neutron powder diffraction and inelastic neutron…
Rutile ($R$) phase VO$_2$ is a quintessential example of a strongly correlated bad-metal, which undergoes a metal-insulator transition (MIT) concomitant with a structural transition to a V-V dimerized monoclinic phase below T$_{MIT} \sim…
Solid oxide oxygen ion and proton conductors are a highly important class of materials for renewable energy conversion devices like solid oxide fuel cells. Ba2In2O5 (BIO) exhibits both oxygen ion and proton conduction, in dry and humid…
Molecular dynamics computer simulations have been conducted on neat liquid methanol, using three different united atom (three site) interatomic potentials: TraPPE [J. Phys. Chem. B 105, 3093 (2001)], UAM-I [J. Mol. Liq. 323, 114576 (2021)]…
The mechanism of superconductivity in materials with aborted ferroelectricity and the emergence of a dilute metallic phase in systems like doped-SrTiO$_3$ are outstanding issues in condensed matter physics. This dilute metal has features…
With an extreme neutron-to-proton ratio of N/Z=3, 8He provides an ideal laboratory for the study of a variety of exotic phenomena, such as the emergence of a soft dipole mode that is dominated by transitions into the continuum. In this…