相关论文: Equation of state of paramagnetic CrN from ab init…
We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disordered local moments picture and ab initio molecular dynamics…
This work presents an investigation of the thermophysical properties of paramagnetic uranium mononitride (UN) using ab initio molecular dynamics (AIMD) simulations combined with the disordered local moment (DLM) approach. This methodology…
CrN is observed to undergo a paramagnetic to antiferromagnetic transition accompanied by a shear distortion from cubic NaCl-type to orthorhombic structure. Our first-principle plane wave and ultrasoft pseudopotential calculations confirm…
We present a theoretical first-principles method to calculate the free energy of a magnetic system in its high-temperature paramagnetic phase, including vibrational, electronic, and magnetic contributions. The method for calculating free…
In the present work we have proposed the method that allows one to easily estimate hardness and bulk modulus of known or hypothetical solid phases from the data on Gibbs energy of atomization of the elements and corresponding covalent…
The magnetic and structural properties of MnAs are studied with ab initio methods, and by mapping total energies onto a Heisenberg model. The stability of the different phases is found to depend mainly on the volume and on the amount of…
The equation of state of neutron matter is affected by the presence of a magnetic field due to the intrinsic magnetic moment of the neutron. Here we study the equilibrium configuration of this system for a wide range of densities,…
We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams…
We investigate the electronic structure of Chromium Nitride (CrN) across the first-order magneto-structural transition at T_N ~ 286 K. Resonant photoemission spectroscopy shows a gap in the 3d partial density of states at the Fermi level…
The objective of this work is to define the parameters of the three-term equation of state for uranium and plutonium, appropriate for conditions in which these materials are subjected to strong shock compressions, as in cylindrical and…
Contrary to prior calculations, the Ni-rich ordered structures of the Cr-Ni alloy system are found to be antiferromagnetic under semi-local density-functional theory. The optimization of local magnetic moments significantly increases the…
The magnetic state of the single-component molecular compound, [Cu(tmdt)$_{2}$], is investigated by means of $^{1}$H-NMR. An abrupt spectral broadening below 13 K and a sharp peak in nuclear spin-lattice relaxation rate, $T_{1}^{-1}$, at 13…
In this paper we use the Nuclear Magnetic Resonance (NMR) to write eletronic states of a ferromagnetic system into a high-temperature paramagnetic nuclear spins. Through the control of phase and duration of radiofrequency pulses we set the…
We report accurate measurements of the equation of state (EOS) of cubic boron nitride by x-ray diffraction up to 160 GPa at 295 K and 80 GPa in the range 500-900 K. Experiments were performed on single-crystals embedded in a…
We study the effects of 10% Cr substitution in Mn sites of Bi0.5Sr0.5MnO3 on the antiferromagnetic (AFM) (TN ~ 110 K) transition using structural, magnetic and electron paramagnetic resonance (EPR) techniques. Field cooled (FC) and zero…
The interpretation of the magnetic phase diagrams of strongly correlated electron systems remains controversial. In particular, the physics of quantum phase transitions, which occur at zero temperature, is still enigmatic. Heavy-fermion…
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…
Compared to other body-centered cubic (bcc) transition metals Nb has been the subject of fewer compression studies and there are still aspects of its phase diagram which are unclear. Here, we report a combined theoretical and experimental…
We studied phase transitions and thermodynamic properties of the field-induced antiferromagnetic nuclear-spin ordered phase in bcc solid 3He by measuring the melting pressure at temperatures down to 0.4 mK in magnetic fields up to 15 T. The…
We present electronic structure calculations of a CrO$_{2}$ compound in the paramagnetic state within the computational scheme of density-functional theory combined with dynamical mean-field theory. We find that CrO$_{2}$ in the…