相关论文: Sensitivity of the electronic and magnetic structu…
The $\vartheta$-MGGA class of density functionals is formally reformulated as Hessian-level meta-generalized gradient approximations (HL-MGGAs). In contrast to standard meta-GGAs that rely on the orbital-dependent kinetic-energy density or…
Insulating La1.95Sr0.05CuO4 shares with superconducting cuprates the same Fincher-Burke-like spin excitations, which usually are observed in itinerant antiferromagnets. The local spectral function satisfies omega/T scaling above ~16 K for…
We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation…
A detailed study of the Inelastic Neutron Scattering (INS) spectra of the high-$T_c$ cuprates based on the Fermi liquid (FL) picture is given. We focus on the issue of the transformation between the commensurate and incommensurate (IC)…
Exploring whether a spin density wave (SDW) is responsible for the charge excitations gap in the high-temperature superconducting cuprates is difficult, since the region of the phase diagram where the magnetic properties are clearly exposed…
Transport properties of high transition temperature (high Tc) cuprate superconductors are investigated within a two-band model. The doping dependent Hall coefficients of La_{2-x}Sr_xCuO_4 (LSCO) and Nd_{2-x}Ce_xCuO_4 (NCCO) are explained by…
By using a 60 T magnetic field to suppress superconductivity in La2-pSrpCuO4, (LSCO) we reveal an anomalous peak in the Hall number, located at optimum doping and developing at temperatures below the zero-field superconducting transition…
We report hard (14 keV) x-ray diffraction measurements on three compositions (x=0.11,0.12,0.13) of the high-temperature superconductor La2-xSrxCuO4. All samples show charge-density-wave (CDW) order with onset temperatures in the range 51-80…
Quantum spin Hall (QSH) insulators have attracted intensive experimental and theoretical studies due to their beneficial applications in spintronic devices. Density functional theory (DFT) meets challenges when describing the electronic…
High-resolution neutron inelastic scattering experiments in applied magnetic fields have been performed on La$_{1.895}$Sr$_{0.105}$CuO$_{4}$ (LSCO). In zero field, the temperature dependence of the low-energy peak intensity at the…
We numerically investigate the Spin Density Functional theory for superconductors (SpinSCDFT) and the approximated exchange-correlation functional, derived and presented in the preceding paper I. As a test system we employ a free electron…
We have performed a series of elastic neutron scattering measurements on 1/8-hole doped La$_{1.875}$Ba$_{0.125-x}$Sr$_{x}$CuO$_{4}$ single crystals with {\it x} = 0.05, 0.06, 0.075 and 0.085. % Both charge-density-wave (CDW) and…
Despite a clear demonstration of bistability in spin-crossover (SCO) materials, the absence of long-range magnetic order and poor electrical conductivity limit their prospect in spintronic and nanoelectronic applications. Intending to…
We report measurements of the Seebeck effect in both the $ab$ plane ($S_{\rm a}$) and along the $c$ axis ($S_{\rm c}$) of the cuprate superconductor La$_{1.6-x}$Nd$_{0.4}$Sr$_{x}$CuO$_4$ (Nd-LSCO), performed in magnetic fields large enough…
Although spin and charge stripes in high-Tc cuprates have been extensively studied, the exact range of carrier concentration over which they form a static order remains uncertain, complicating efforts to understand their significance. In…
The development of new exchange-correlation functionals within density functional theory means that increasingly accurate information is accessible at moderate computational cost. Recently, a newly developed self-consistent hybrid…
Cuprate superconductors have attracted extensive attention due to high critical temperatures. Conventional cuprates typically contain perfect CuO$_2$ planes which are considered as a key factor to superconductivity since the…
High-$T_c$ superconductors with CuO$_2$ layers, manganites La$_{1-x}$Sr$_x$MnO$_3$, and cobaltites LaCoO$_3$ present several mysteries in their physical properties. Most of them are believed to come from the strongly-correlated nature of…
We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded systems. Meta-GGA functionals depend on the…
We show how one can construct \alert{a simple} exchange functional by extending the well-know local-density approximation (LDA) to finite uniform electron gases. This new generalized local-density approximation (GLDA) functional uses only…