相关论文: Structural ${\gamma\textrm{-}\varepsilon}$ phase t…

Specific heat studies of the Sr$_{1-x}$Ba$_x$Mn$_{1-y}$Ti$_y$O$_3$ polycrystalline samples performed by the relaxation and DSC methods over the temperature range 2 - 450 K are reported. Anomalies accompanying the…

A coupling of the first-order paramagnetic-to-induced-ferromagnetic martensitic and the second-order antiferromagnetic-to-ferromagnetic metamagnetic transitions was found in MnNi0.8Fe0.2Ge alloy. Based on the coupling, a magneto-volume…

The theory for disordered itinerant ferromagnets developed in a previous paper is used to construct a simple effective field theory that is capable of describing the quantum phase transition from a ferromagnetic metal to a ferromagnetic…

Heusler compounds have been intensively studied owing to the important technological advancements that they provide in the field of shape memory, thermomagnetic energy conversion and spintronics. Many of their intriguing properties are…

Electronic structures of FeSi and Fe$_{1.02}$Si$_{0.98}$ under pressure (achieved through volume compression) have been investigated by using DFT+DMFT and KKR-CPA methods, respectively. The widening of band-gap with increasing pressure…

In this report, a successful thermodynamical model was employed to understand the structural transition in Er$_5$Si$_4$, able to explain the decoupling of the magnetic and structural transition. This was achieved by the DFT calculations…

We present a detailed theoretical study of the electronic, magnetic, and structural properties of magnesiow\"ustite Fe$_{1-x}$Mg$_x$O with $x$ in the range between 0$-$0.875 using a fully charge self-consistent implementation of the density…

Many Prussian Blue Analogues are known to show a thermally induced phase transition close to room temperature and a reversible, photo-induced phase transition at low temperatures. This work reports on magnetic measurements, X-ray…

Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…

We employ the density functional theory to study a structural transition of MnO from B1 (rocksalt) to B8 (NiAs) structures that was observed experimentally at pressures around 100 GPa. We utilize all-electron description as well as…

We studied the structural, electronic, mechanical, and thermodynamic properties of N2CaNa full Heusler alloys using density functional theory (DFT). Results for the structural analysis establishes structural stability with a minimum…

At certain compositions Ni-Mn-$X$ Heusler alloys ($X$: group IIIA-VA elements) undergo martensitic transformations, and many of them exhibit inverse magnetocaloric effects. In alloys where $X$ is Sn, the isothermal entropy change is largest…

Effect of the temperature and magnetic field induced martensitic transformation (MT) on the electronic structure and some physical properties of bulk Fe$_{45.2}$Mn$_{25.9}$Ga$_{28.9}$ Heusler alloy has been investigated. {According to the…

The discovery of quasicrystals phases and approximants in Al(rich)-Mn system has revived the interest for complex aluminides containing transition-metal atoms. On one hand, it is now accepted that the Hume-Rothery stabilization plays a…

In this letter, we apply the mixed-bond spin-1 Ising model to the study of the magnetic properties of Fe-Mn alloys in the $\alpha$ phase by employing the effective field theory (EFT). Here, we suggest a new approach to the ferromagnetic…

The generalized stacking fault energy is a key ingredient to mesoscale models of dislocations. Here we develop an approach to quantify the dependence of generalized stacking fault energies on the degree of chemical disorder in…

An extensive experimental investigation on the structural, static magnetic, and non-equilibrium dynamical properties of polycrystalline Mn$_2$CuGe Heusler alloy using powder X-ray diffraction, DC magnetization, magnetic relaxation, magnetic…

The inverse magnetocaloric effect taking place at the antiferro-to-ferromagnetic transition of (Co,Fe)MnP phosphides has been characterized by magnetic and direct {\Delta}Tad measurements. In Co0.53Fe0.47MnP, entropy change of 1.5 Jkg-1K-1…

DFT+X methods, such as DFT+U and DFT+DMFT, are important supplements to standard density functional theory when strong on-site Coulomb interactions are present. However, the involvement of external parameters in the underlying model…

The ferroelectric to paraelectric phase transition in LiTaO$_3$ and in pure as well as Mg doped LiNbO$_3$ is investigated theoretically by atomistic calculations in the framework of the density functional theory, as well as experimentally…