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We studied the changes in the optical properties of the RVO3 series (R = Sr, Ca, La, Y) using band structure calculations. These oxides present a transition from a non-magnetic metallic phase in SrVO3-CaVO3, to an antiferromagnetic insulator state in LaVO3 ...
Two-dimensional (2D) transition metal dichalcogenides (TMDs) exist in two polymorphs, referred to as 1T and 1H, depending on the coordination sphere of the transition metal atom. The broken octahedral and trigonal prismatic symmetries lead to different cry ...
We demonstrate, both theoretically and experimentally, the concept of nonlinear second-order topological insulators, a class of bulk insulators with quantized Wannier centers and a bulk polarization directly controlled by the level of nonlinearity. We show ...
We conduct a detailed investigation of defects in two representative amorphous oxides: amorphous Al2O3 (am-Al2O3) and TiO2 (am-TiO2), by combining ab initio molecular dynamics (MD) simulations and hybrid functional calculations. Our results indicate that o ...
The ground and excited electronic states are responsible for several materials' properties. The modern capability of rapidly solving on a computer the fundamental equations of relativistic or semi-relativistic quantum mechanics allows to compute the electr ...
We describe a nonempirical procedure for achieving accurate band gaps of extended systems through the insertion of suitably defined potential probes. By enforcing Koopmans' condition on the resulting localized electronic states, we determine the optimal fr ...
We theoretically study the topological properties of the tight-binding model on the breathing kagome lattice with antisymmetric spin-orbit coupling (SOC) between nearest neighbors. We show that the system hosts nontrivial topological phases even without se ...
This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX2 (where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...
A transient state of the excess electron in liquid water preceding the development of the solvation shell, the so-called wet electron, has been invoked to explain spectroscopic observations, but its binding energy and atomic structure have remained highly ...
Brillouin gain is observed in hollow core fibers filled by standard gases at high pressure. This enables all interactions based on stimulated Brillouin scattering to be realized in hollow core fibers, such as amplification, optical signal processing and di ...
