相关论文: Electronic Instabilities in Shape-Memory Alloys
Herein we employed high-resolution spectroscopic techniques in combination with periodic ab initio density functional theory (DFT) calculations to establish the different polarization processes for a porous copper-based MOF, termed HKUST-1.…
Based on DFT+U and Berry curvature calculations, we study the electronic structures and topological properties of 3d transition metal (TM) atom (from Ti to Co) adsorbed germanene (TM-germanene). We find that valley-polarized anomalous hall…
First-principles calculations are used in order to investigate phonon anomalies in non-magnetic and magnetic Heusler alloys. Phonon dispersions for several systems in their cubic L2$\mathrm{_1}$ structure were obtained along the [110]…
Understanding collective phenomena in quantum materials from first principles is a promising route toward engineering materials properties on demand and designing new functionalities. This work examines the quantum paraelectric state, an…
In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the…
The solid solution 122 compounds, Eu(Co$_{1-x}$Ni$_{x}$)$_{2}$P$_{2}$, show valence transition between divalent state and intermediate valence states at Eu, which is firmly correlated to multiple degrees of freedom in the solid such as the…
We report a novel dielectric anomaly around the Jahn-Teller orbital order-disorder transition temperature T_JT in LaMnO_(3+delta). The transition has been characterized by resistivity (rho)versus temperature (T), calorimetry, and…
The structure, magnetic and martensitic properties of Fe doped Ni-Mn-In magnetic shape memory alloys have been studied by differential scanning calorimetry, magnetization, resistivity, X-ray diffraction (XRD) and EXAFS. While…
We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study…
We study the electronic and magnetic properties of the quaternary AuMnSn$_{1-x}$Sb$_{x}$ Heusler alloys using first principles calculations. We determine their magnetic phase diagram and we show that they present a phase transition from a…
We present a theoretical study of the ultrafast electron dynamics in transition metals using ultrashort pulsed laser beams. The significant influence of the contribution of the dynamics of produced nonthermal electrons to electron…
The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen formalism [Phys. Rev. B 18, 5217 (1978)] to obtain temperature…
The electrical and thermo-electrical transport effects of the TaAs$_2$ semimetal were measured in a magnetic field applied along [-2 0 1] direction. The resulting field dependences of the resistivity as well as the Hall, Seebeck and Nernst…
Ti50 Pd50-xCrx is a high temperature shape memory alloy with a martensitic transformation temperature strongly dependent on the Cr composition. Prior to the transformation a premartensitic phase is present with an incommensurate modulated…
Recent first-principles calculations have predicted Mn$_{2}$Ni{\it X} ({\it X}=Al, Ga, In, Sn) alloys to be magnetic shape memory alloys. Moreover, experiments on Mn$_{2}$NiGa and Mn$_{2}$NiSn suggest that the alloys deviate from the…
Here, we present a detailed study on the temperature and angular dependence of the Shubnikov-de-Haas (SdH) effect in the semi-metal WTe$_2$. This compound was recently shown to display a very large non-saturating magnetoresistance which was…
UPt_(5-x)Au_x alloys form in a single crystal structure, cubic AuBe_5-type, over a wide range of concentrations from x = 0 to at least x = 2.5. All investigated alloys, with an exception for x = 2.5, were non-magnetic. Their electronic…
We here study electronic structure and magnetic properties of disordered CoPd and CoPt alloys using Augmented Space Recursion technique coupled with the tight-binding linearized muffin tin orbital (TB-LMTO) method. Effect of short range…
The results of magnetic susceptibility, electrical resistivity (rho), and heat capacity measurements as a function of temperature are reported for the alloys, Ce2Rh(1-x)Co(x)Si3, crystallizing in an AlB2-derived hexagonal strcture. Ce2RhSi3…
The exploration of two-dimensional (2D) antiferromagnetic (AFM) materials has shown great promise and interest in tuning the magnetic and electronic properties as well as studying magneto-optical effects. The current work investigates the…