Related papers: First-principles dynamical CPA to finite-temperatu…
The structural and magnetic properties of functional Ni-Mn-Z (Z = Ga, In, Sn) Heusler alloys are studied by first-principles and Monte Carlo methods. The \textit{ab initio} calculations give a basic understanding of the underlying physics…
The characteristics of the hadron-to-quark first-order phase transition differ depending on whether charge neutrality is locally or globally fulfilled. In $\beta$-equilibrated matter, these two possibilities correspond to the Maxwell and…
Using a recently developed semi-analytical method (Self-Consistent Local RPA or SC-LRPA) we study the stability of the ferromagnetic phase in diluted magnetic systems where the exchange coupling between magnetic impurities are of RKKY form.…
The excitation spectrum of specific conformal field theories (CFT) with central charge $c=1$ can be described in terms of quasi-particles with charges $Q=-p,+1$ and fractional statistics properties. Using the language of Jack polynomials,…
We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore their structural, electronic, and magnetic properties.…
We study the interatomic exchange interactions and Curie temperatures in half-metallic semi Heusler compounds NiCrZ (Z=P, Se, Te) and NiVAs. The study is performed within the framework of density functional theory. The calculation of…
Quantum Heisenberg ferromagnets with long-range interactions decayin as $1/r^p$ in one and two dimensions are investigated by means of the Green's function method. It is shown that there exists a finite-temperature phase transition in the…
We numerically study thermodynamic and structural properties of the one-component Gaussian core model (GCM) at very high densities. The solid-fluid phase boundary is carefully determined. We find that the density dependence of both the…
A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and high-symmetry phonon modes. With the resulting model the first-principles-based phonon dispersion…
We derive expressions for the universal contribution to the specific heat of a three-dimensional metal near a zero-temperature phase transition with dynamic exponent $z=2,3$, or 4. The results allow a quantitative comparison of theory to…
The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…
Quantum effects of lattice vibration play a major role in many physical properties of condensed matter systems, including thermal properties such as specific heat, structural phase transition, as well as phenomena such as quantum crystal…
First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculation are done at zero Kelvin, with the…
The thermodynamic properties of strongly correlated system with binary type of disorder are investigated using the combination of the coherent potential approximation and dynamical mean-field theory. The specific heat has a peak at small…
We describe our theoretical formalism and computational scheme for making ab-initio calculations of the dynamic paramagnetic spin susceptibilities of metals and alloys at finite temperatures. Its basis is Time-Dependent Density Functional…
This chapter provides a tutorial overview of first principles methods to describe the properties of matter at the ground state or equilibrium. It begins with a brief introduction to quantum and statistical mechanics for predicting the…
We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of…
We calculate the thermomechanical properties of $\alpha$-iron, and in particular its isothermal and adiabatic elastic constants, using first-principles total-energy and lattice-dynamics calculations, minimizing the quasi-harmonic…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
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…