相关论文: Structural, magnetic and elastic properties on sto…

Current theoretical studies on structural and magnetic properties of functional Ni-Mn-Z (Z = Ga, In, Sn) Heusler alloys address the origin of the structural transition from the austenite to martensite, and also address the dominant…

Noncollinear metallic antiferromagnets, with their rapid spin dynamics, efficient spin transport, and distinctive spin textures, play a pivotal role in advancing the field of spintronics. In this study, we report a comprehensive…

Anti-Heusler alloys, being a new addition to the Heusler alloys family, exhibit atomic disorders, and almost all of them are reported as a re-entrant spin-glass system. Although such spin-glass feature is generally attributed to the…

The fascinating multiple magnetic states observed in the Ni-Mn-Sn based metamagnetic shape memory alloy are addressed through a combined muon spin relaxation (muSR) and neutron powder diffraction studies. The material used in the present…

The antiferromagnetic (AFM) CuMnAs alloy with tetragonal structure is a promising material for the AFM spintronics. The resistivity measurements indicate the presence of defects about whose types and concentrations is more speculated as…

The article addresses the possibility of alloy elements in MnBi which may modify the thermodynamic stability of the NiAs-type structure without significantly degrading the magnetic properties. The addition of small amounts of Rh and Mn…

The nature of low-impurity ferromagnetism remains a challenging problem in the solid-state community. Despite initial experiments dating back to the mid-20th century, a comprehensive theoretical explanation and reliable ab initio…

Employing {\it ab initio} electronic structure calculations we extensively study ternary Heusler compounds having the chemical formula X$_2$X$^\prime$Z, where X = Mn, Fe or Co; Z = Al or Si; and X$^\prime$ changes along the row of 4$d$…

In this report, structural, electronic, magnetic and transport properties of quaternary Heusler alloys CoRuMnGe and CoRuVZ (Z = Al, Ga) are investigated. All the three alloys are found to crystallize in cubic structure. CoRuMnGe exhibits…

We report systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH$_2$, NaNH$_2$, KNH$_2$, and RbNH$_2$. The ground state…

The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE).…

The electronic structure, magnetism and phase stability of Pt2-xMn1+xGa(x=0, 0.25, 0.5, 0.75, 1) alloys are studied by first-principle calculations. The calculations reveal that a potential magnetic martensitic transformation can be…

We study the dynamical stability of elemental two-dimensional (2D) metals from Li to Pb by calculating the phonon band structure from first principles, where 2D structures are assumed to be planer hexagonal, buckled honeycomb, and buckled…

Heusler alloys containing Co and Mn are amongst the most heavily studied half-metallic ferromagnets for future applications in spintronics. Using state-of-the-art electronic structure calculations, we investigate the effect of doping and…

We have performed a comprehensive set of first principles calculations to study the structural, elastic, electronic, magnetic and transport properties of new quaternary Heusler compounds CoZrMnX (X =Al, Ga, Ge, In). The results showed that…

Recently synthesized NdFe12N has excellent magnetic properties, while it is thermodynamically unstable. Using first-principles method, we study the effect of substitutional 3d transition metal elements to the mother compound NdFe12. We find…

We review the electronic and magnetic properties of the quinternary full Heusler alloys of the type Co$_2$[Cr$_{1-x}$Mn$_x$][Al$_{1-y}$Si$_y$] employing three different approaches : (i) the coherent potential approximation (CPA), (ii) the…

Using \textit{ab initio} calculation, we investigate systematically the structural and electronic properties of Ni$_{2}$Nb$_{1+x}$Sn$_{1-x}$ ($x$ = 0, 0.25, 0.50). Here, projector augmented wave approach (PAW) implemented in the Vienna…

The properties of two molecular-based magnetic helices, composed of 3$d$ metal Co and Mn ions bridged by Nitronyl Nitroxide radicals, are investigated by density functional calculations. Their peculiar and distinctive magnetic behavior is…

Applying a magnetic field to a ferromagnetic Ni$_{50}$Mn$_{34}$In$_{16}$ alloy in the martensitic state induces a structural phase transition to the austenitic state. This is accompanied by a strain which recovers on removing the magnetic…