相关论文: Phase stability of Fe from first-principles: atomi…

Ab initio molecular dynamics (AIMD) with hybrid density functionals and plane wave basis is computationally expensive due to the high computational cost of exact exchange energy evaluation. Recently, we proposed a strategy to combine…

We numerically investigate the process of generating magnetic fields from temperature anisotropy of electrons in collisionless initially uniform plasmas. We use a fully kinetic modeling and compare it against a hybrid modeling which treats…

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…

First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…

We present an ab initio investigation of magnetic exchange interactions using the spin-spiral method implemented in the VASP code, with a comparative analysis of the self-consistent (SC) and magnetic force theorem (MFT) approaches. Using…

There have existed for a long time a paradigm that TiO phases at ambient conditions are stable only if structural vacancies are available. Using an evolutionary algorithm, we perform an ab initio search of possible zero-temperature…

Thermodynamic flunctuations in BaFe2As2 is addressed with a first-principles formulation of the Helmholtz energy by accounting for the mixture of various electronic states each distinguished by different spin orientation distributions. We…

We present here the first-principles dynamical CPA (coherent potential approximation) combined with the tight-binding LMTO LDA+U method towards quantitative calculations of the electronic structure and magnetism at finite temperatures in…

Elastic matrix distortion around a growing inclusion of a new phase is analyzed and the associated contribution to the Gibbs free energy is considered. The constant-composition transformation from the parent to product phase is considered…

The thermal stability in nanostructured magnetic systems is an important issue for applications in information storage. From a theoretical and simulation perspective, an accurate prediction of thermally-activated transitions is a…

The Ce$_2$Fe$_{17}$ intermetallic compound has been studied intensely for several decades; its low-temperature state is reported experimentally either as ferromagnetic or antiferromagnetic by different authors, with a measured ordering…

We reexamine generation of the primordial magnetic fields, at temperature $T>80$TeV, by applying a consistent kinetic theory framework which is suitably modified to take the quantum anomaly into account. The modified kinetic equation can…

Charge self-consistent DFT+DMFT quantitatively captures dynamical electronic correlations in real materials, but its cost precludes the large-scale thermodynamic sampling required for phase boundaries and equations of state. Here, we…

The lattice parameters, lattice stability and phonon dispersion curves of five proposed phases of Ti: alpha, beta, gamma, delta and omega are investigated within DFT. It is found that the sequence of high pressure phases at zero temperature…

We describe a first-principles statistical mechanics method to calculate the free energies of crystalline alloys that depend on temperature, composition, and strain. The approach relies on an extension of the alloy cluster expansion to…

We describe magneto-, baro- and elastocaloric effects (MCEs, BCEs and eCEs) in materials which possess both discontinuous (first-order) and continuous (second-order) magnetic phase transitions. Our ab initio theory of the interacting…

A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…

Electrical resistivity and ac-susceptibility measurements under high pressure were carried out in high-quality single crystals of $\alpha$-Mn. The pressure-temperature phase diagram consists of an antiferromagnetic ordered phase (0<$P$<1.4…

FeTi-based hydrides have recently re-attracted attention as stationary hydrogen storage materials due to favorable reversibility, good sorption kinetics and relatively low costs compared to alternative intermetallic hydrides. Employing the…

Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction $U$ of elemental Terbium (Tb) metal in the pressure range $\sim 0-65$ GPa. The resulting first-principles $U$ values with…