Related papers: Origin of monoclinic distortion and its impact on …
A novel type of symmetry breaking is reported for the two-channel Kondo lattice where conduction electrons have spin and orbital (channel) degrees of freedom. Using the continuous-time quantum Monte Carlo and the dynamical mean-field…
We propose an effective lattice Hamiltonian for monolayer MoS$_2$ in order to describe the low-energy band structure and investigate the effect of perpendicular electric and magnetic fields on its electronic structure. We derive a…
Density functional theory calculations within the generalized gradient approximation are employed to study the ground state of Co2FeAl. Various magnetic configurations are considered to find out its most stable phase. The ferromagnetic…
Being motivated by recent experimental studies, we investigate magnetic structures of the Mo pyrochlores $A_2$Mo$_2$O$_7$ ($A$= Y, Nd, and Gd) and their impact on the electronic properties. The latter are closely related with the behavior…
Spin and charge are two interrelated properties of electrons. However, most of previous works on topological matter study the electronic and magnonic excitations separately. In this paper, by combining density functional theory calculations…
Structure-property relationships have always been guiding principles in discovering new materials. Here we explore the relationships to discover novel two-dimensional (2D) materials with the goal of identifying 2D magnetic semiconductors…
We study the antiferromagnetic phase of the Kondo lattice model on bipartite lattices at half-filling using the dynamical mean-field theory with numerical renormalization group as the impurity solver, focusing on the detailed structure of…
A combined generalized spectroscopic ellipsometry measurement and density functional theory calculation analysis is performed to obtain the complete set of infrared active phonon modes in Lu$_{2}$SiO$_{5}$ with monoclinic crystal structure.…
The local structure of V$_{2}$O$_{3}$, an archetypal strongly correlated electron system that displays a metal-insulator transition around 160 K, has been investigated via pair distribution function (PDF) analysis of neutron and x-ray total…
One- and multi-phonon excitations of the single crystalline LaCoO3 were studied using Raman spectroscopy in the temperature region of 5 K - 300 K. First-order Raman spectra show a larger number of phonon modes than allowed for the…
The impact of lattice type, period, porosity and thickness of two-dimensional silicon phononic crystals on the reduction of thermal conductance by coherent modification of phonon dispersion is investigated using the theory of elasticity and…
We present the results of an LDA and LDA+U band structure study of the monoclinic and the corundum phases of V2O3 and argue that the most prominent (spin 1/2) models used to describe the semiconductor metal transition are not valid.…
The ability to perform efficient electrical spin injection from ferromagnetic metals into two-dimensional semiconductor crystals based on transition metal dichalcogenide monolayers is a prerequisite for spintronic and valleytronic devices…
We study the interplay of spin, orbital and lattice degrees of freedom in a one-dimensional Kugel-Khomskii model coupled to phonons. In the vicinity of the dimer point we analyze the excitation spectrum, mapping the spin and orbital degrees…
The properties of a dilute electron gas, coupled to the lattice degrees of freedom, are studied and compared with the properties of an electron gas at half-filling, where spinless fermions with two orbitals per lattice site are considered.…
We present a systematic study of the structure and lattice dynamics at room temperature, and the phonon behavior at low temperatures in orthorhombic Gd$_{1-x}$Y$_{x}$MnO$_{3}$ manganites, with 0 $\leq$ x $\leq$ 0.4, using powder x-ray…
Using the full potential linearized augmented plane wave plus local orbitals method we determine ab-initio the lattice parameters of tetragonally distorted Co2TiSn in the L21 structure. The tetragonal lattice parameter c is determined as a…
To explore the driving mechanisms of the metal-insulator transition (MIT) and the structural transition in VO2, we have investigated phonon dispersions of rutile VO2 (R-VO2) in the DFT and the DFT+U (U : Coulomb correlation) band…
The Kondo effect may develop in those cases where there are non-commuting operators describing the interaction between the conduction electrons and impurities or defects with internal degrees of freedom. This interaction may involve spin or…
We report a comprehensive electronic structure investigation of the paramagnetic (PM), the large moment antiferromagnetic (LMAF), and the hidden order (HO) phases of URu$_2$Si$_2$. We have performed relativistic full-potential calculations…