Related papers: SrCu$_2$(BO$_3$)$_2$ under pressure: a first-princ…
Ground-state structure is found and pressure-induced phase transitions up to 210 kbar are studied in mercury titanate from first principles within the density functional theory. It is established that the $R3c$ structure experimentally…
Inspired by recent experimental measurements [Guo \textit{et al.}, Phys. Rev. Lett.~\textbf{124}, 206602 (2020); Jim\'enez \textit{et al.}, Nature \textbf{592}, 370 (2021)] on frustrated quantum magnet SrCu$_2$(BO$_3$)$_2$ under combined…
Using perturbative continuous unitary transformations, we determine the long-range interactions between triplets in the Shastry-Sutherland model, and we show that an unexpected structure develops at low magnetization with plateaux…
The pressurized Shastry-Sutherland Mott insulator SrCu2(BO3)2 has been found to host a plaquette-singlet phase and an antiferromagnetic phase that break different symmetries spontaneously.The recent experiment showed that their transition…
Using first principles calculations, we have studied the structural and elastic properties of SrTMO3 (TM = Rh, Ti, Mo, Zr) under pressure by the plane wave pseudopotential method based on the density functional theory (DFT) within the…
The magnetic phase diagram of Sr$_{1-x}$Ca$_x$Co$_2$P$_2$ as a function of hydrostatic pressure and temperature is investigated by means of high pressure muon spin rotation, relaxation and resonance ($\mu^+$SR). The weak pressure dependence…
Ru$_3$Sn$_7$, an intermetallic compound with advanced catalytic properties, exhibits a complex crystal structure and intriguing electronic properties, making it an attractive candidate for investigations under high-pressure (HP). The…
We explore the structural, magnetic, vibrational and optical band gap properties under varying pressures. By integrating first-principles calculations with experimental techniques, including Raman spectroscopy, photoluminescence (PL),…
Extensions of the Shastry-Sutherland model are possible in various ways. In particular, it is possible to construct a natural model in three dimensions which has the exact dimer ground state. Recently found spin gap system SrCu_2(BO_3)_2…
In this study, we employed first-principles density functional theory (DFT) calculations within the GGA+U framework to explore the electronic and magnetic properties of CrSb2 under varying hydrostatic pressures. CrSb2 exhibits…
Spin-1/2 Heisenberg model on the Shastry-Sutherland lattice is considered within the many-body perturbation theory developed from the exactly solved spin-1/2 Ising-Heisenberg model with the Heisenberg intradimer and Ising interdimer…
The influence of vacancies and interstitial atoms on magnetism in Pu has been considered in frames of the Density Functional Theory (DFT). The relaxation of crystal structure arising due to different types of defects was calculated using…
We report the microscopic magnetic model for the spin-1/2 Heisenberg system CdCu2(BO3)2, one of the few quantum magnets showing the 1/2-magnetization plateau. Recent neutron diffraction experiments on this compound [M. Hase et al., Phys.…
We study an extended Shastry-Sutherland model for SrCu_2(BO_3)_2 and analyze the low lying parts of the energy spectrum by means of a perturbative unitary transformation based on flow equations. The derivation of the 1-magnon dispersion…
We study a possible deconfined quantum phase transition in a realistic model of a two-dimensional Shastry-Sutherland quantum magnet, using both numerical and field theoretic techniques. Using the infinite density matrix renormalization…
Shastry-Sutherland lattice was observed as alternative ground state in Rare Earth intermetallic with Mo$_2$B$_2$Fe and U$_2$Pt$_2$Sn anisotropic structures where magnetic frustration is favored. In the case of Ce$_2$Pd$_2$Sn, it was shown…
The insulating ferrimagnet Cu2OSeO3 shows a rich variety of phases such as skyrmion lattice and helical magnetism controlled by interplay of different exchange interactions which can be tuned by external pressure. In this work we have…
The quantum magnet SrCu$_2($BO$_3)_2$ and its remarkably accurate theoretical description, the spin-$1/2$ Shastry-Sutherland model, host a variety of intriguing phenomena such as a dimer ground state with a nearly flat band of triplon…
We investigate the pressure phase diagram of FeTe, predicting structural and magnetic properties in the normal state at zero temperature within density functional theory (DFT). We carefully examined several possible different crystal…
We use density functional theory to study the structural, magnetic and electronic structure of the organo-metallic quantum magnet $\mathrm{NiCl_2-4SC(NH_2)_2}$ (DTN). Recent work has demonstrated the quasi-1D nature of the molecular crystal…