Related papers: Finite temperature elastic constants of paramagnet…
Equation of state for chromium nitride has been debated in the literature in connection with a proposed collapse of its bulk modulus following the pressure induced transition from the paramagnetic cubic phase to the antiferromagnetic…
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…
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…
Available information concerning the elastic moduli of refractory carbides at temperatures (T) of relevance for practical applications is sparse and/or inconsistent. We carry out ab initio molecular dynamics (AIMD) simulations at T = 300,…
To study temperature dependent elastic constants, a new computational method is proposed by combining continuum elasticity theory and first principles calculations. A Gibbs free energy function with one variable with respect to strain at…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
We report an ultrasonic investigation of the elastic moduli on a single crystal of hexagonal YMnO_3 as a function of temperature. Stiffening anomalies in the antiferromagnetic N\'eel state below T_N = 72.4 K are observed on all the four…
Using the density functional theory (DFT) formulated within the framework of the plane-wave basis projector augmented wave (PAW) method, the temperature-dependent elastic properties of MgRE (RE=Y, Dy, Pr, Sc, Tb) intermetallics with B2-type…
We develop a self-consistent relativistic disordered local moment (RDLM) scheme aimed at describing finite temperature magnetism of itinerant metals from first principles. Our implementation in terms of the Korringa--Kohn--Rostoker multiple…
We report Electron Paramagnetic Resonance measurements on single crystalline and powder samples of Nd_0.5Ca_0.5MnO_3 across the charge-ordering transition at T_co=240 K down to the antiferromagnetic ordering transition at T_N = 140 K. The…
The theory of elastic magnets is formulated under possible diffusion and heat flow governed by Fick's and Fourier's laws in the deformed (Eulerian) configuration, respectively. The concepts of nonlocal nonsimple materials and viscous…
We describe a `disordered local moment' (DLM) first-principles electronic structure theory which demonstrates that tricritical metamagnetism can arise in an antiferromagnetic metal due to the dependence of local moment interactions on the…
The behavior of finite temperature planar electrodynamics is investigated. We calculate the static as well as dynamic characteristic functions using real time formalism. The temperature and density dependence of dielectric and permeability…
A method for the calculation of elastic constants in the NVT ensamble, using molecular dynamics (MD) simulation with a realistic many-body embedded-atom-model (EAM) potential, is studied in detail. It is shown that in such NVT MD…
Inelastic neutron scattering is used to investigate the temperature dependence of spin correlations in the 3-dimensional XY antiferromagnet Ni(Cl$_{1-x}$Br$_x$)$_2$$\cdot$4SC(NH$_2$)$_2$, $ x = 0.14(1)$, tuned close to the…
Atomistic spin model simulations are immensely useful in determining temperature dependent magnetic prop- erties, but are known to give the incorrect dependence of the magnetization on temperature compared to exper- iment owing to their…
The elastic properties of paramagnetic cubic B1 (c-) Cr1-xAlxN ternary alloys are studied using stress-strain and energy-strain methods within the framework of Density Functional Theory (DFT). A strong compositional dependence of the…
Atomic-scale computational modeling of technologically relevant permanent magnetic materials faces two key challenges. First, a material's magnetic properties depend sensitively on temperature, so the calculations must account for thermally…
We describe an ab initio theory of finite temperature magnetism in strongly-correlated electron systems. The formalism is based on spin density functional theory, with a self-interaction corrected local spin density approximation…
We study correlation effects and temperature dependencies in the electronic structure of thin ferromagnetic local-moment films. In a first step the Kondo-lattice model is investigated as a candidate for a proper representation of…