相关论文: Using first-principles calculations to screen for …
Physical properties of polycrystalline CeCrGe$_{3}$ and LaCrGe$_{3}$ have been investigated by x-ray absorption spectroscopy, magnetic susceptibility $\chi(T)$, isothermal magnetization M(H), electrical resistivity $\rho(T)$, specific heat…
In the active search for potentially promising candidates for spintronic applications, we focus on the intermetallic ferromagnetic Mn5Ge3 compound and perform accurate first-principles FLAPW calculations within density functional theory.…
We have performed an extensive pressure-dependent structural, spectroscopic, and electrical transport study of LaCrSb$_3$. The ferromagnetic phase (T$_C$ = 120 K at p = 0 GPa) is fully suppressed by p = 26.5 GPa and the Cr-moment decreases…
We calculate the Curie temperature of layered ferromagnets, chromium tri-iodide (CrI3), chromium tri-bromide (CrBr3), chromium germanium tri-telluride (CrGeTe3), and the Neel temperature of a layered anti-ferromagnet iron di-chloride…
We report synthesis of hexagonal LaVxCr1-xGe3 (x = 0-0.21, 1.00) single crystals, and present a systematic study of this series by measurements of temperature and field dependent magnetic susceptibility, magnetization, resistivity, and…
The low-temperature series for the free energy density, pressure, magnetization and susceptibility of cubic ideal ferromagnets in weak external magnetic fields are discussed within the effective Lagrangian framework up to three loops. The…
The research on van der Waals (vdW) layered ferromagnets have promoted the development of nanoscale spintronics and applications. However, low-temperature ferromagnetic properties of these materials greatly hinder their applications. Here,…
We study the ferromagnetism of La0.67Ca0.33MnO3 in bulk polycrystalline, nanocrystalline and amorphous phase. The structural change from crystalline phase to amorphous phase exhibited a systematic decrease of TC(paramagnetic to…
We explore the structural, magnetic, vibrational and optical band gap properties under varying pressures. By integrating first-principles calculations with experimental techniques, including Raman spectroscopy, photoluminescence (PL),…
Magnetic properties of Fe, Co, and Ni at finite temperatures have been investigated on the basis of the first-principles dynamical CPA (Coherent Potential Approximation) combined with the LDA (Local Density Approximation) + $U$ Hamiltonian…
Recent experiments on Pd$_{3}$Fe intermetallics [Phys. Rev. Lett. 102, 237202 (2009)] have revealed that the system behaves like a classical invar alloy under high pressure. The experimental pressure-volume relation suggests an anomalous…
Investigation of magnetic materials at realistic conditions with first-principles methods is a challenging task due to the interplay of vibrational and magnetic degrees of freedom. The most difficult contribution to include in simulations…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
In this study, we employed first-principles density functional theory (DFT) calculations within the GGA+U framework to explore the electronic and magnetic properties of CrSb2 under varying hydrostatic pressures. CrSb2 exhibits…
We investigate the pressure-induced evolution of crystal structure and magnetism in the kagome ferromagnet Fe$_3$Sn$_2$ by combining X-ray diffraction, X-ray Emission Spectroscopy, X-ray Magnetic Circular Dichroism, and spin-polarized…
We studied the magnetic properties of bulk LaCrO3; a GdFeO3-type distorted perovskite, with a predominant antiferromagnetic phase transition at ~ 290 K. The bulk LaCrO3 exhibits intrinsic weak ferromagnetism at room temperature, which may…
Hydrostatic pressure effects on the temperature- and magnetic field dependencies of the in-plane and out-of-plane magnetization of the bi-layered perovskite Sr3Ru2O7 have been studied by SQUID magnetometer measurements under a hydrostatic…
This review article provides a bird's-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of methods and capabilities in the area, we focus on published work…
Frustrated magnetism on the kagome lattice has been a fertile ground for rich and fascinating physics, ranging from experimental evidence of a spin liquid to theoretical predictions of exotic superconductivity. Among experimentally realized…
We present the results of our investigations of physical properties for the novel Ce$_{1-x}$Pr$_x$CoGe$_3$ system performed with a number of experimental methods: magnetic susceptibility, specific heat, electrical resistivity,…