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A second-principles effective interatomic potential is introduced for the prototypical perovskite CaTiO$_3$ (CTO), relying on a Taylor polynomial expansion of the Born-Oppenheimer energy surface around the cubic reference structure, in…
We have studied the hard magnetic properties of the low-temperature phase of MnBi with first principle calculations based on the density functional theory. The calculations have been carried out on two distinct unit cell configurations MnBi…
A single material achieving multiple topological phases can provide potential application for topological spintronics, whereas the candidate materials are very limited. Here, we report the structure, physical properties, and possible…
Ultracold fermionic atoms in optical lattices offer pristine realizations of Hubbard models, which are fundamental to modern condensed matter physics. Despite significant advancements, the accessible temperatures in these optical lattice…
Photoelectric conversion efficiency of organic-inorganic perovskite solar cells has been rapidly raised and attracted great attention in recent years. The quality of perovskite films is vital for the performance of devices. We used the…
We study the properties of ultracold Fermi gases in a three-dimensional optical lattice when crossing a Feshbach resonance. By using a zero-temperature formalism, we show that three-body processes are enhanced in a lattice system in…
The behavior of strongly correlated Fermi systems is investigated beyond the onset of a phase transition where the single-particle spectrum $\xi({\bf p})$ becomes flat. The Landau-Migdal quasiparticle picture is shown to remain applicable…
Alpha-Formamidinium-tin-iodide (alpha-FASnI3) is a leading candidate for lead-free photovoltaic applications, adopting a nearly cubic structure at room temperature, but its stability remains limited by oxidation-driven degradation. Reliable…
We study the finite temperature properties of two-component fermionic atoms trapped in a two-dimensional optical lattice. We apply the self-energy functional approach to the two-dimensional Hubbard model with a harmonic trapping potential,…
The electronic structure of the quasi-lowdimensional vanadium sulfide \bavs3 is investigated for the different phases above the magnetic ordering temperature. By means of density functional theory and its combination with dynamical-mean…
Heavy fermion materials have been a rich playground for strongly correlated physics for decades. However, engineering tunable and synthesizable heavy fermion materials remains a challenge. We strive to integrate heavy fermion properties…
Many physical systems including lattices near structural phase transitions, glasses, jammed solids, and bio-polymer gels have coordination numbers that place them at the edge of mechanical instability. Their properties are determined by an…
Hybrid organic-inorganic perovskites, MAPbX3 (X= halogen), containing methylammonium (MA: CH3-NH3+) in the large voids conformed by the PbX6 octahedral network, are the active absorption materials in the new generation of solar cells.…
The fermionic Hubbard model (FHM)[1], despite its simple form, captures essential features of strongly correlated electron physics. Ultracold fermions in optical lattices[2, 3] provide a clean and well-controlled platform for simulating…
The hexagonal polymorph of Ba$_3$Tb(BO$_3$)$_3$ contains Tb$^{3+}$ ions on a quasi-2D triangular lattice, resulting in geometric magnetic frustration. Powder samples of Ba$_3$Tb(BO$_3$)$_3$ have been investigated using specific heat, powder…
We study finite-temperature phase structures of hard-core bosons in a two-dimensional optical lattice subject to an effective magnetic field by employing the gauged CP$^1$ model. Based on the extensive Monte Carlo simulations, we study…
Recently, the possibility of a low-temperature non-cubic phase in BaZrO$_3$ has generated engaging discussions about its true ground state and the consequences on its physical properties. In this paper, we investigate the microscopic…
Measurements of temperature-dependent resistance and magnetization under hydrostatic pressures up to 2.13 GPa are reported for single-crystalline, superconducting BaBi$_3$. A temperature - pressure phase diagram is determined and the…
We report the results of our investigations on a polycrystalline sample of Lu$_2$Ir$_3$Si$_5$ which crystallizes in the U$_2$Co$_3$Si$_5$ type structure (Ibam). These investigations comprise powder X-ray diffraction, magnetic…
The X-ray diffraction, Raman and infrared spectroscopies and magnetic measurements were used to explore the correlated changes of the structure, lattice dynamics and magnetic properties of the LuFeO3 nanoparticles, which appear in…