Related papers: Phonons in SrTiO3 analyzed by difference bond-leng…
Temperature dependent inelastic neutron-scattering measurements of the generalized phonon density-of-states for superconducting MgCNi_3, T_c=8 K, give evidence for a soft-mode behavior of low-frequency Ni phonon modes. Results are compared…
We use the renormalization group method to examine the effect of phonon mediated interaction on d-wave superconductivity, as driven by spin fluctuations in a quasi-one-dimensional electron system. The influence of a tight-binding…
Some important aspects of the electronic structure of the iron oxypnictides depend very sensitively on small changes in interatomic distances and bond angles within the iron-pnictogen subunit. Using first-principles full-potential…
The four A1-TO Gamma phonon frequencies in lithium tantalate are calculated in the frozen-phonon approach from first principles using the full-potential linearized augmented plane wave method. A good agreement with the experimental data…
We estimate the effect of the superconducting gap anisotropy in the dispersive gap mode of phonons, which is observed by the neutron scattering on borocarbide superconductors. We numerically analyze the phonon spectrum considering the…
This article derives an electron-phonon interaction suitable for interpreting ultrasonic attenuation measurements in the ruthenate and cuprate superconductors. The huge anisotropy found experimentally (Lupien et al., 2001) in Sr2RuO4 in the…
Despite the extensive applications of perovskite compounds, the precise nature of non-Hermitian bonding in these materials remains poorly understood. In this study, density functional theory calculations were performed to determine the…
Single crystals of the perovskite-type $3d^{1}$ metallic alloy system Ca$_{1-x}$Sr$_x$VO$_3$ were synthesized in order to investigate metallic properties near the Mott transition. The substitution of a Ca$^{2+}$ ion for a Sr$^{2+}$ ion…
The electron band structure of graphene on SrTiO3 substrate has been investigated as a function of temperature. The high-resolution angle-resolved photoemission study reveals that the spectral width at Fermi energy and the Fermi velocity of…
Understanding the interatomic bonding and electronic properties of two-dimensional (2D) materials is crucial for preparing high-performance 2D semiconductor materials. We have calculated the band structure, electronic properties, and…
SrPt3P has recently been reported to exhibit superconductivity with Tc = 8.4 K. To explore its superconducting mechanism, we have performed electron and phonon band calculations based on the density functional theory, and found that the…
The structural and electronic properties of $A$TiO$_3$ ($A$=Ca, Sr, Ba) have been investigated under strain-free situation and with realistic constraints using first-principles calculations. We endeavored to find out the interplay between…
We analyze a minimal model of SrTiO3, such as has been historically used to analyze the superconducting state. Treating the electron-phonon and electron-electron interactions on an equal footing, we calculate the normal state properties,…
The effective mass is one of the main factors for enlarging the Seebeck coefficient and electronic conductivity of SrTiO3-based thermoelectric materials [1,2]. The goal of this paper is to clarify, how superlattices can change the effective…
Low-dimensional frustrated magnetic square networks feature a variety of unconventional phases with novel emergent excitations. Often these excitations are intertwined and manifest into intriguing phenomena, an area that has remained…
The Raman-active phonons in perovskite-like LaMn1-xCoxO3 (x = 0, 0.2, 0.3, 0.4, and 1.0) were studied by measuring Raman spectra at temperatures of 295 and 5 K. The changes in the spectra with Co doping are correlated with the decrease of…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Environmental effects and intrinsic energy-loss processes lead to fluctuations in the operational temperature of solar cells, which can profoundly influence their power conversion efficiency. Here we determine from first principles the…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
BaTiO3 is a classical ferroelectric studied for last one century for its ferroelectric properties. Lattice dynamics of BaTiO3 is crucial as the utility of devices is governed by phonons. In this work, we show that traditional…