Using LDA+GTB multi-band approach, we studied the compression dependence of the electronic structure and in-plane superexchange interaction J(P) in the antiferromagnetic La214 at the 0% and 3% - hydrostatic and unaxial (along c axial) compression. We obtained the superexchange interaction J(P=0)~0.15eV is enhanced by ~20% under the 3% - hydrostatic compression and vice versa the J(P) is decreased slightly by ~5,7% under the 3% - uniaxial compression. In both cases the J(P) correlates with the in-plane hopping parameters and dd-excitation energy δ_s=e(^3B_{1})-e(A_{1})$ involving the the two-hole states: Zhang-Rice singlet and ^3{B_{1}} triplet states. The spectral density of the first removal states is a combined singlet-triplet character and a sign of changes in the one with the pressure clearly reproduces the \vec{k}-distribution of quasiparticle states with a different a_1- and b_1-symmetry over the Brillouin zone as a whole.
Long-Range Magnetic Interactions Induced by the Lattice Distortions and the Origin of the E-type Antiferromagnetic Phase in the Undoped Orthorhombic Manganites
Pressure induced phase transitions of MIAgIIF3 perovskites where M = K, Rb, Cs, have been predicted theoretically for the first time for pressures up to 100 GPa. The sequence of phase transitions for M = K and Rb consists of an orthorhombic to monoclinic and back to orthorhombic transition, associated with progressive bending of infinite chains of corner sharing [AgF6]4 minus octahedra and their mutual approaching via secondary Ag...F contacts. In stark contrast, only a single phase transition i.e. tetragonal to triclinic, is predicted for CsAgF3, associated with substantial deformation of the…
We investigate the magnetic excitations in view of the recent reports suggesting that the spin-wave energy may exhibit a significant dependence on the in-plane strain of a thin film of La$_2$CuO$_4$. The nature of dependence, as we find, can be explained naturally within a two-orbital model based on the $d_{x^2-y^2}$ and $d_{3z^2-r^2}$ orbitals. In particular, as the orbital-splitting energy between the $d_{x^2-y^2}$ and $d_{3z^2-r^2}$ orbitals increases with compressive strain, the zone-boundary spin-wave energy hardens. However, the hardening persists only until the orbital splitting reaches…
With the use of lattice dynamics calculation within hybrid HSE06 framework we were able to understand vibrational spectra of MAgF3 M = K, Rb, Cs compounds. Comparative theoretical study uncovered lack of monotonicity in calculated optical phonons associated with Ag F stretching modes which can be explained through an interplay of Lewis acidity of MI cation and its size. We confirm the tetragonal unit cells of MAgF3 M=Rb, Cs at room temperature. We also theoretically predict an orthorhombic RbAgF3 polymorph as a ground state at low temperature. However, we were not able to detect it by the mean…
Emergent superconductivity is strongly correlated with the symmetry of local atomic configuration in the parent compounds of iron-based superconductors. While chemical doping or hydrostatic pressure can change the local geometry, these conventional approaches do not provide a clear pathway in tuning the detailed atomic arrangement predictably, due to the parent compounds complicated structural deformation in the presence of the tetragonal-to-orthorhombic phase transition. Here, we demonstrate a systematic approach to manipulate the local structural configurations in BaFe2As2 epitaxial thin fil…
We suggest that Cobalt-Oxychalcogenide layers constructed by vertex sharing CoA$_2$O$_2$ (A=S,Se,Te) tetrahedra, such as BaCoAO, are strongly correlated multi-orbital electron systems that can provide important clues on the cause of unconventional superconductivity. Differing from cuprates and iron-based superconductors, these systems lack of the C$_4$ rotational symmetry. However, their parental compounds possess antiferromagnetic(AFM) Mott insulating states through pure superexchange interactions and the low energy physics near Fermi surfaces upon doping is also attributed mainly to the thre…
We undertake a detailed high-resolution diffraction study of a novel plain band insulator, La$_2$MgO$_4$, which may be viewed as a structural surrogate system of the undoped end-member of the high-T$_c$ superconductors, La$_{2-x-y}$A$^{2+}_x$RE$^{3+}_y$CuO$_{4}$ (A = Ba, Sr, RE= Rare Earth). We find that La$_2$MgO$_4$ exhibits the infamous low-temperature orthorhombic (LTO) to low-temperature tetragonal (LTT) phase transition that has been linked to the suppression of superconductivity in a variety of underdoped cuprates, including the well known La$_{2-x}$Ba$_{x}$CuO$_4$ ($x=0.125$). Furtherm…
The opening of a spin gap in the orthorhombic compounds CeT$_2$Al$_{10}$ (T = Ru and Os) is followed by antiferromagnetic ordering at $T_N$ = 27 K and 28.5 K, respectively, with a small ordered moment (0.29$-$0.34$μ_B$) along the $c-$axis, which is not an easy axis of the crystal field (CEF). In order to investigate how the moment direction and the spin gap energy change with 10\% La doping in Ce$_{1-x}$La$_x$T$_2$Al$_{10}$ (T = Ru and Os) and also to understand the microscopic nature of the magnetic ground state, we here report on magnetic, transport, and thermal properties, neutron diffracti…
