相关论文: High-throughput computation and structure prototyp…

Double perovskites Sr$_2$FeMO$_6$ (M=Mo and Re) exhibit significant colossal magnetoresistance even at room temperature due to the high Curie Temperature (419K and 401K). However, such a high Curie Temperature is puzzling, given the large…

Depending on the crystal growth conditions, an orthorhombic (O-type) or a tetragonal (T-type) structure can be found in the solid solution Cs2CuCl4-xBrx (0 < x < 4). Here we present measurements of the temperature-dependent magnetic…

We present a high-resolution photoemission study on the strongly correlated Ce-compounds CeCu_6, CeCu_2Si_2, CeRu_2Si_2, CeNi_2Ge_2, and CeSi_2. Using a normalization procedure based on a division by the Fermi-Dirac distribution we get…

We have prepared magnetic graphite samples bombarded by protons at low temperatures and low fluences to attenuate the large thermal annealing produced during irradiation. An overall optimization of sample handling allowed us to find Curie…

Two-dimensional (2D) materials that exhibit charge density waves (CDWs) have generated many research endeavors in the hopes of employing their exotic properties for various quantum-based technologies. Early investigations surrounding CDWs…

The ferromagnetic (FM) transition temperature (Tc) of a two-band Double-Exchange (DE) model for colossal magnetoresistance (CMR) materials is studied using dynamical mean-field theory (DMFT), in wide ranges of coupling constants, hopping…

We present a data set of calculated Curie temperatures for the main-phase compounds of rare-earth permanent magnets. We employ ab initio electronic structure calculations for the itinerant ferromagnetism and an effective spin model for the…

High transition temperature (high-Tc) superconductivity is associated with layered crystal structures. This work considers superconductivity in ultra-thin crystals (of thickness equal to the transverse structural periodicity distance d for…

Two-dimensional (2D) ferromagnetic materials with high Curie temperature ($T_{\rm c}$) and large magnetic anisotropy energy (MAE) are critical for nanoscale spintronics but remain rare. We propose, via first-principles calculations, that…

Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high $zT$ $n$-type oxide thermoelectrics. In this work, we use…

The quasi-harmonic Debye approximation has been implemented within the AFLOW and Materials Project frameworks for high-throughput computational science (Automatic Gibbs Library, AGL), in order to calculate thermal properties such as the…

Two-dimensional (2D) topological materials (TMs) have attracted tremendous attention due to the promise of revolutionary devices with non-dissipative electric or spin currents. Unfortunately, the scarcity of 2D TMs holds back the…

Using finite-temperature phonon calculations and machine-learning methods, we calculate the mechanical stability of about 400 semiconducting oxides and fluorides with cubic perovskite structures at 0 K, 300 K and 1000 K. We find 92…

We show that the critical temperature of a ferromagnetic phase transition in a quasi-two-dimensional hole gas confined in a diluted magnetic semiconductor quantum well strongly depends on the hole chemical potential and hole density. The…

We propose a new framework for first-principle calculations of heavy-fermion materials. These are described in terms of the Kondo lattice Hamiltonian with the parameters extracted from a realistic density functional based calculation which…

Simulating warm dense matter that undergoes a wide range of temperatures and densities is challenging. Predictive theoretical models, such as quantum-mechanics-based first-principles molecular dynamics (FPMD), require a huge amount of…

We report thermal expansion and heat capacity studies on Li$_2$FeSiO$_4$ single crystals which enable us to investigate the critical behavior in the magnetically quasi-two-dimensional (2D) material. Pronounced $\lambda$-shaped anomalies at…

In this work the theoretical and experimental investigations of Co2TiZ (Z = Si, Ge, or Sn) compounds are reported. Half-metallic ferromagnetism is predicted for all three compounds with only two bands crossing the Fermi energy in the…

Room-temperature ferrimagnetism was discovered for the anti-site-disordered perovskite Ca2MnOsO6 with Tc = 305 K. Ca2MnOsO6 crystallizes into an orthorhombic structure with a space group of Pnma, in which Mn and Os share the…

Two-dimensional (2D) materials have been a hot research topic in the last decade, due to novel fundamental physics in the reduced dimension and appealing applications. Systematic discovery of functional 2D materials has been the focus of…