Related papers: Vibrational spectra of copper polysilicate, CuSiO3
The semi-metallic behavior of the perovskite iridate SrIrO3 shifts the end-member of the strongly spin-orbit (SO) coupled Ruddlesden-Popper series Srn+1IrnO3n+1 away from the Mott insulating regime and the half-filled pseudospin Jeff=1/2…
Raman spectroscopy is a widely used experimental technique to study the vibrational properties of solids. Atomic scale simulations can be used to predict such spectra, but trustworthy studies at finite temperatures are challenging, mainly…
BaCuSi$_2$O$_6$, a $S=1/2$ quantum antiferromagnet with a double-layer structure of Cu$^{2+}$ ions in a distorted planar-rectangular coordination and with a dimerized spin singlet ground state, is studied by means of the electron…
We investigate the bilayer Ruddlesden-Popper iridate Sr$_3$Ir$_2$O$_7$ by temperature-dependent angle-resolved photoemission. We find a narrow-gap correlated insulator, with spectral features indicative of a polaronic ground state,…
The structure and the magnetic properties of layered Li3Cu2SbO6 are investigated by powder X-ray diffraction, static susceptibility, and electron spin resonance studies up to 330 GHz. The XRD data experimentally verify the space group C2/m…
Co/BaTiO$_3$(001) is one of the most interesting multiferroic heterostructures as it combines different ferroic phases, setting this way the fundamentals for innovative technical applications. Various theoretical approaches have been…
The angle-resolved photoemission spectroscopy, ARPES, is able to measure both the spectra and spectral weights of the quasiparticles in solids. Although it is common to interpret the band structure obtained within the…
Properties of low-dimensional spin-Peierls systems are described by using a one dimensional S=1/2 antiferromagnetic Heisenberg chain linearly coupled to a single phonon mode of wave vector pi (whose contribution is expected to be dominant).…
Using first-principles calculations, we analyze the structural properties of tungsten trioxide WO3 . Our calculations rely on density functional theory and the use of the B1-WC hybrid functional, which provides very good agreement with…
We investigate magnetic properties of the $s$ = 1/2 compound K$_{2}$Cu$_{3}$(MoO$_{4}$)$_{4}$ by combining magnetic susceptibility, magnetization, specific heat, and electron spin resonance (ESR) with density functional calculations. Its…
Sr$_{3}$ZnIrO$_{6}$ is an effective spin one-half Mott insulating iridate belonging to a family of magnets which includes a number of quasi-one dimensional systems as well as materials exhibiting three dimensional order. Here we present the…
A first-principles investigation of cubic-BaRuO$_3$, by combining density functional theory with dynamical mean-field theory and a hybridization expansion continuous time quantum Monte-Carlo solver, has been carried out. Non-magnetic…
The octahedral tilting and ferroelectric-like structural transition of LiOsO3 metallic perovskite [Nature Materials 12, 1024 (2013)] was examined using first-principles density-functional theory. In LiOsO3, a-a-a- octahedral titling mode is…
In order to reveal many-body interactions in the three-dimensional (3D) perovskite manganite, we have performed an $in$ $situ$ angle-resolved photoemission spectroscopy (ARPES) on La$_{0.6}$Sr$_{0.4}$MnO$_3$ (LSMO) and investigated the…
Raman experiments on the spin-Peierls compound CuGeO$_3$ and the substituted (Cu$_{1- x}$,Zn$_x$)GeO$_3$ and Cu(Ge$_{1-x}$,Ga$_x$)O$_3$ compounds were performed in order to investigate the response of specific magnetic excitations of the…
We report on the electronic structure of the perovskite oxide CaCrO3 using valence-band, core-level, and Cr 2p - 3d resonant photoemission spectroscopy (PES). Despite its antiferromagnetic order, a clear Fermi edge characteristic of a metal…
Based on our experimental and theoretical studies, we report the identification of the quaternary Heusler alloy, CoRuVSi as a new member of the recently discovered spin semimetals class. Spin polarised semimetals possess a unique band…
FeF$_3$, with its half-filled Fe$^{3+}$ $3d$ orbital, hence zero orbital angular momentum and $S=5/2$, is often put forward as a prototypical highly-frustrated classical Heisenberg pyrochlore antiferromagnet. By employing {\it ab initio}…
Two-dimensional honeycomb antiferromagnet becomes an important class of materials as it can provide a route to Kitaev quantum spin liquid, characterized by massive quantum entanglement and fractional excitations. The signatures of its…
We present a theoretical and experimental study of a quasi-one-dimensional zigzag antiferromagnet (N_2H_5)CuCl_3, which can be viewed as weakly coupled Heisenberg chains with a frustrated interaction. We first discuss generic features of…