相关论文: Comparing first-principles density functionals plu…
The role of lattice dynamics in unconventional high-temperature superconductivity is still vigorously debated. Theoretical insights into this problem have long been prevented by the absence of an accurate first-principles description of the…
Identifying an appropriate exchange-correlation functional and computational conditions is essential for explaining the fundamental physics of materials and predicting their properties. Here, we investigate the performance of the meta-GGA…
Lattice thermal conductivity of Cu$_2$O was studied using ab initio density functional methods. The performance of generalized gradient approximation, GGA-PBE, and PBE0 exchange-correlation functionals was compared for various electronic…
Realistic modeling of competing phases in complex quantum materials has proven extremely challenging. For example, much of the existing density-functional-theory-based first-principles framework fails in the cuprate superconductors. Various…
In cuprate high-temperature superconductors the doping level is fixed during synthesis, hence the charge carrier density per CuO$_2$ plane cannot be easily tuned by conventional gating, unlike in 2D materials. Strain engineering has…
First principles predictions of lattice dynamics are of vital importance for a broad range of topics in materials science and condensed matter physics. The large-scale nature of lattice dynamics calculations and the desire to design novel…
We investigate coherent lattice dynamics in optimally doped YBa$_2$Cu$_3$O$_{7-\delta}$ driven by ultrashort ($\sim$ 12 fs) near infrared (NIR) and near ultraviolet (NUV) pulses. Transient reflectivity experiments, performed at room…
The pseudogap phenomenon in cuprates is the most mysterious puzzle in the research of high-temperature superconductivity. In particular, whether the pseudogap is associated with a crossover or phase transition has been a long-standing…
Using first-principles density functional theory, we investigate the dynamical properties of the room-temperature $P2_1/n$ and ground-state $P2_1/c$ phases of WO$_3$. As a preliminary step, we assess the validity of various standard and…
Signatures of strong coupling effects in cuprate high-$T_{c}$ superconductors have been authenticated through a variety of spectroscopic probes. However, the microscopic nature of relevant excitations has not been agreed upon. Here we…
One of the most striking universal properties of the high-transition-temperature (high-$T_c$) superconductors is that they are all derived from the hole-doping of their insulating antiferromagnetic (AF) parent compounds. From the outset,…
Recent developments in high-temperature superconductivity highlight a generic tendency of the cuprates to develop competing electronic (charge) supermodulations. While coupled to the lattice and showing different characteristics in…
For more than 30 years, the remarkable superconducting properties of REBa$_\textrm{2}$Cu$_\textrm{3}$O$_\textrm{7-x}$ (RE = rare earth) compounds have triggered research studies across the world. Accordingly, significant progresses have…
YBa$_2$Cu$_3$O$_{7-\delta}$ is a good candidate to systematically study high-temperature superconductivity by nanoengineering using advanced epitaxy. An essential prerequisite for these studies are coherently strained…
For the recently discovered cuprate superconductor $\mathrm{Ba_{2}CuO_{3+\delta}}$, we propose a lattice structure which resembles the model considered by Lieb to represent the vastly oxygen-deficient material. We first investigate the…
We first present detailed measurements of the rounding behavior around the superconducting transition temperature, $T_c$, of the in-plane electrical conductivity, magnetoconductivity and magnetization, including the low and moderate…
While the conducting CuO$_2$ planes in cuprate superconductors have been widely recognized as a crucial component in producing high superconducting $T_\text{c}$, recent experimental and theoretical studies on…
Combined synchrotron angle-dispersive powder diffraction and micro-Raman spectroscopy are used to investigate the pressure-induced lattice instabilities that are accompanied by T$_{\rm c}$ anomalies in YBa$_{\rm 2}$Cu$_{\rm 4}$O$_{\rm 8}$,…
In unconventional high-$T_c$ cuprate superconductors, the intricate interplay between the non-ergodic bad metal and the strange metal state has remained enigmatic. Herein, we unravel this mystery using ab initio molecular dynamics…
We discuss the crystal, electronic, and magnetic structures of $\mathrm{La_{2-x}Sr_{x}CuO_{4}}$ (LSCO) for $x=0.0$ and $x=0.25$ employing 13 density functional approximations, representing the local, semi-local, and hybrid…