相关论文: Ab-initio Phonon Calculations for the layered comp…

We have studied the electronic structure of the spin-1/2 quantum magnet TiOCl by polarization-dependent momentum-resolved photoelectron spectroscopy. From that, we confirm the quasi-one-dimensional nature of the electronic structure along…

An extended around mean field (AMF) functional for less localized $p$ electrons is developed to quantify the influence of electronic correlations in $\alpha$-Ga. Both the local density approximation (LDA) and generalized gradient…

Polar optical phonons are studied in the framework of the dielectric continuum approach for a prototypical quantum-dot/quantum-well (QD/QW) heterostructure, including the derivation of the electron-phonon interaction Hamiltonian and a…

We improve the linear tetrahedron method to overcome systematic errors due to overestimations (underestimations) in integrals for convex (concave) functions, respectively. Our method is applicable to various types of calculations such as…

Using indium as a test case, we investigate the accuracy of the electron-phonon coupling calculated with state-of-the-art ab initio and many-body theory methods. The ab initio calculations -- where electrons are treated in the local-density…

Phonon frequencies at {\Gamma},X,M,R-points of Brilloin zone in cubic phase of Ba(Ti,Zr,Hf)O3 were first time calculated by frozen phonon method using density functional theory (DFT) with hybrid exchange correlation functional PBE0. The…

Ab initio calculations using the APW+lo method as implemented in the WIEN2k code have been used to describe the electronic structure of the quasi-one-dimensional system BaCoO3. Both, GGA and LDA+U approximations were employed to study…

Using electronic structure calculation we study the superconducting properties of the theoretically-devised superconductor MS1-LiB (LiB). We calculate the electron-phonon coupling ($\lambda=0.62$) and the phonon frequency logarithmic…

We show that the electron-phonon coupling (EPC) in many materials can be significantly underestimated by the standard density functional theory (DFT) in the local density approximation (LDA) due to large non-local correlation effects. We…

Accelerating the calculations of finite-temperature thermodynamic properties is a major challenge for rational materials design. Reliable methods can be quite expensive, limiting their effective applicability in autonomous high-throughput…

A method is proposed for the inclusion of electron correlation in the calculation of the temperature dependence of band structures arising from electron-phonon coupling. It relies on an efficient exploration of the vibrational phase space…

EuCd2As2 materials have two magnetic ordering states: antiferromagnetic (AFM) and ferromagnetic (FM) when their chemical tunability is utilized. While AFM-EuCd2As2 has a nonzero magnetoelectric response due to its symmetry breaking with…

We have used ab-initio density functional theory technique to understand the phase transitions and structural changes in various high temperature/pressure phases of LiAlO2. The electronic band structure as well as phonon spectra are…

Compressively strained epitaxial (001) EuTiO3 thin films of tetragonal symmetry have been deposited on (001) (LaAlO3)_0.29-(SrAl_{1/2}Ta_{1/2}O3)_0.71 (LSAT) substrates by reactive molecular-beam epitaxy. Enhancement of the Neel temperature…

We present evidence for a concomitant structural and ferroelectric transformation around $T_S\sim 360$ K in multiferroic BiFeO$_3$/LaAlO$_3$ thin films close to the tetragonal phase. Phonon excitations are investigated by using Raman…

Inspired by concepts developed for fermionic systems in the framework of condensed matter physics, topology and topological states are recently being explored also in bosonic systems. The possibility of engineering systems with…

Inelastic light scattering studies on single crystal of electron-doped Ca(Fe0.95Co0.05)2As2 superconductor, covering the tetragonal to orthorhombic structural transition as well as magnetic transition at TSM ~ 140 K and superconducting…

Using the recently developed N-th order muffin-tin orbital-based downfolding technique in combination with the Dynamical Mean Field theory, we investigate the electronic properties of the much discussed Mott insulator TiOCl in the…

We apply the compressive sensing lattice dynamics (CSLD) method to calculate phonon dispersion for crystalline solids. While existing methods such as frozen phonon, small displacement, and linear response are routinely applied for phonon…

Long-range entanglement in quantum spin liquids (QSLs) lead to novel low energy excitations with fractionalised quantum numbers and (in 2D) statistics. Experimental detection and manipulation of these excitations present a challenge…