相关论文: Structural ${\gamma\textrm{-}\varepsilon}$ phase t…
We have studied the effect of Fe addition on the structural and magnetic transitions in the magnetic shape memory alloy Ni-Mn-Ga by substituting systematically each atomic species by Fe. Calorimetric and AC susceptibility measurements have…
We compute the equilibrium crystal structure and phase stability of iron at the alpha(bcc)-gamma(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures…
We here show by first principles theory that it is possible to achieve a structural and magnetic phase transition in common steel alloys like Fe$_{85}$Cr$_{15}$, by alloying with Ni or Mn. The predicted phase transition is from the…
A fundamental question in the study of ferromagnetic shap ememory alloys is the nature of magnetoelastic coupling and the extent it drives the structural transformation. This question also holds the key to developing new and optimized…
Body-centered cubic (bcc) Fe-Mn systems are known to exhibit a complex and atypical magnetic behaviour from both experiments and 0 K electronic-structure calculations, which is due to the half-filled 3d-band of Mn. We propose effective…
A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation…
The partially overlapped ferroelastic/martensitic and para-ferromagnetic phase transitions of a Ni$_{50.53}$Mn${33.65}$In$_{15.82}$ metamagnetic shape memory alloy have been studied from calorimetric, magnetic and acoustic emission…
This study conducts a comprehensive first-principles investigation of the IrMnAl Heusler alloy, highlighting its magnetic properties and assessing the effects of pressure-induced phase shift. The limitations of Generalized Gradient…
We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear…
We propose a ferromagnetic Heusler alloy that can switch between a metal and a half-metal. Thiseffect can provide tunable spintronics properties. Using the density functional theory (DFT) withreliable implementations of the electron…
The correlation between magnetic properties and microscopic structural aspects in the diluted magnetic semiconductor Ge$_{1-x}$Mn$_{x}$Te is investigated by x-ray diffraction and magnetization as a function of the Mn concentration $x$. The…
First principles density functional theory based calculations have been carried out to predict the effects of Mn replacement by Fe and Cr on electronic as well as magnetic properties of Pt$_{2}$MnGa as well as Ni$_{2}$MnGa. All the…
In this article, we examine the structure and the electronic, optical, and magnetic properties of ZnTe before and after doping with the transition metal Mn. The ab initio calculations of this compound were performed using the full potential…
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.…
We investigate the structural conditions for metamagnetism in MnP and related materials using Density Functional Theory. A magnetic stability plot is constructed taking into account the two shortest Mn-Mn distances. We find that a…
The technological performances of metallic compounds are largely influenced by atomic ordering. Although there is a general consensus that successful theories of metallic systems should account for the quantum nature of the electronic glue,…
Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
Differential scanning calorimetry (DSC) and magnetic measurements were performed to study the influence of ferromagnetic 3-d transition elements Fe and Co on structural and magnetic properties of ferromagnetic shape memory alloys Ni2MnGa.…
Ferromagnetic solids acquire nontrivial magnetic and caloric properties when the temperature of the structural phase transition approaches the Curie point. Deciphering magneto-structural transitions, i.e. determining their characteristic…