Related papers: SrCu$_2$(BO$_3$)$_2$ under pressure: a first-princ…
In the search for improved permanent magnets, fueled by the geostrategic and environmental issues associated with rare-earth-based magnets, magnetically hard (high anisotropy)-soft (high magnetization) composite magnets hold promise as…
Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction $U$ of elemental Terbium (Tb) metal in the pressure range $\sim 0-65$ GPa. The resulting first-principles $U$ values with…
The Shastry-Sutherland lattice, one of the simplest systems with geometric frustration, which has an exact eigenstate by putting singlets on diagonal bonds, can be realized in a group of layered compounds and rises both theoretical and…
Van der Waals semiconducting magnets exhibit a cornucopia of physical phenomena originating from the interplay of their semiconducting and magnetic properties. However, a comprehensive understanding of how semiconducting processes and…
The search for novel unconventional superconductors is a central topic of modern condensed matter physics. Similar to other Mott insulators, Shastry-Sutherland (SSL) systems are predicted to become superconducting when chemically doped.…
Fast-ion conductors such as BaSnF4 are of significant interest for next-generation solid-state battery technologies due to their high ionic conductivity and chemical stability. However, the behaviour of these materials under extreme…
We present a systematic pressure study of poly- and single crystalline SrFe2As2 by electrical resistivity and X-ray diffraction measurements. SrFe2As2 exhibits a structural phase transition from a tetragonal to an orthorhombic phase at…
In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…
Exploring the influence of frustration on the phases and related phase transitions in condensed matter physics is of fundamental importance in uncovering the role played by frustration. In the two-dimensional square lattice, a minimal…
We investigate the effect of pressure on the electronic and magnetic states of CdV$_2$O$_4$ by using ab initio electronic structure calculations. The Coulomb correlation and spin-orbit coupling play important role in deciding the…
The electronic structure and magnetic properties of the strongly correlated material La$_2$O$_3$Fe$_2$Se$_2$ are studied by using both the density function theory plus $U$ (DFT+$U$) method and the DFT plus Gutzwiller (DFT+G) variational…
The tin-selenide and tin-sulfide classes of materials undergo multiple structural transitions under high pressure leading to periodic lattice distortions, superconductivity, and topologically non-trivial phases, yet a number of…
We investigated the electronic and magnetic structure of Sr$_{3-x}$Ca$_x$Ru$_2$O$_7$ ($0 \leq x \leq 3$) on the basis of the double-layered three-dimensional multiband Hubbard model with spin-orbit interaction. In our model, lattice…
High pressure behavior of potassium chlorate (KClO$_3$) has been investigated from 0-10 GPa by means of first principles density functional theory (DFT) calculations. The calculated ground state parameters, transition pressure and phonon…
Motivated by recent experiments on SrCu$_2$(BO$_3$)$_2$, we investigate the ground states of the doped Mott insulator on the Shastry-Sutherland lattice. To provide a unified theoretical framework for both the valence-bond solid state found…
The correlated electronic structure of the submonolayer surface systems Sn/Si(111) and Sn/Ge(111) is investigated by density-functional theory (DFT) and its combination with explicit many-body methods. Namely, the dynamical mean-field…
Single-crystal x-ray diffraction studies with synchrotron radiation on the honeycomb iridate $\alpha$-Li$_{2}$IrO$_{3}$ reveal a pressure-induced structural phase transition with symmetry lowering from monoclinic to triclinic at a critical…
The influence of pressure on the structural and elastic properties of ScM (M = Rh, Cu, Ag, Hg) compounds has been performed by using ab initio approach pseudopotential plane- wave method based on the density functional theory within the…
Rutile RuO$_2$ has attracted great interest recently, as its magnetic ground state remains controversial. Experimental studies have reported either nonmagnetic or altermagnetic (AM) ground states in different crystalline samples of RuO$_2$,…
We investigate low energy magnon excitations above the non-collinear flux state and non-coplanar canted flux state in a Heisenberg anti-ferromagnet with Dzyaloshinskii-Moriya interaction~(DMI) on a Sashtry-Sutherland lattice.While previous…