相关论文: First-principles study the structural, magnetic, o…

HoNiSi$_{3}$ is an intermetallic compound characterized by two successive antiferromagnetic transitions at $T_{N1} = 6.3$ K and $T_{N2} = 10.4$ K. Here, its zero-field microscopic magnetic structure is inferred from resonant x-ray magnetic…

We have used spherical neutron polarimetry to investigate the magnetic structure of the Mn spins in the hexagonal semimetal Mn$_3$Ge, which exhibits a large intrinsic anomalous Hall effect. Our analysis of the polarimetric data finds a…

The magnetic properties and phase diagrams of the mixed spin Ising model, with spins S=1 and {\sigma}=1/2 on a centered rectangular structure, have been investigated using Monte Carlo simulations based on the Metropolis algorithm. Every…

The emergence of the field of spintronics brought half-metallic ferromagnets to the center of scientific research. A lot of interest was focused on newly created transition-metal pnictides (such as CrAs) and chalcogenides (such as CrTe) in…

The structural, optical and magnetic properties of the Zn1-xMnxO (0 < x < 0.05) thin films synthesized by sol-gel technique have been analyzed in the light of modification of the electronic structure and disorder developed in the samples…

The single layered manganite Pr$_{0.22}$Sr$_{1.78}$MnO$_4$ undergoes structural transition from high temperature tetragonal phase to low temperature orthorhombic phase below room temperature. The orthorhombic phase was reported to have two…

The effect of electron doping on the structural, transport, and magnetic properties of Mn (IV) - rich Ca1-xYxMnO3 (x < 0.2) samples have been investigated using neutron diffraction, neutron depolarization, magnetization and resistivity…

Electronic structure calculations were carried out on the compound GdBaCo$_2$O$_{5.5}$. The electronic structure variation with a change in the spin state of the Co$^{3+}$ ion in an octahedral environment has been studied. All the…

Layered chromium tellurides are model systems for studying low-dimensional magnetism in van der Waals materials. We report the synthesis and characterization of K$_{1-x}$CrTe$_2$ single crystals ($x \approx 0.3$), which crystallize in the…

The MnAs compound shows a first-order transition at T$_C\approx42$ C, and a second-order transition at T$_t\approx120$ C. The first-order transition, with structural (hexagonal-orthorhombic), magnetic (FM-PM) and electrical conductivity…

First principles density functional calculations for Fe$_{2}$O$_{3}$ has been performed over a wide range of pressures. The ground state is corundum-type hematite and is an antiferromagnetic insulator. This is in good agreement with…

Magnetic cooling has the potential to replace conventional gas compression refrigeration. Materials such as La(Fe,Si)$_{13}$ exhibit a sizeable first-order magnetocaloric effect, and it is possible to tailor the phase transition towards…

A model of diluted random field sustained by quenched volume deformations is shown to reproduce puzzling physical features found in X(CN)_{x}Y_{1-x} mixed cyanide crystals. X is an alkali metal (K, Na or Rb) and Y is a spherical halogen ion…

Exploring the physics of low-dimensional spin systems and their pressure-driven electronic and magnetic transitions are thriving research field in modern condensed matter physics. In this context, recently antiferromagnetic Cr-based…

Density functional theory calculations have been performed for the structural, electronic, magnetic and ferroelectric properties of a mixed-valence Fe(II)-Fe(III) formate framework [NH$_2$(CH$_3$)$_2$][Fe$^{\rm III}$Fe$^{\rm II}$(HCOO)$_6$]…

The structural and electronic properties of Rutherfordium, the newest group IV B element, have been evaluated by first principles density functional theory in scalar relativistic formalism with and without spin-orbit coupling and compared…

In this research paper, we investigated the structural, electronic, and magnetic features of titanium atom substituting calciumatom in rock salt structure of CaS to explore the new dilute magnetic semiconductor compounds. The calculations…

MnAu$_{2}$ is a spin-spiral material with in-plane ferromagnetic Mn layers that form a screw-type pattern around a tetragonal $c$ axis. The spiral angle $\theta$ was shown using neutron diffraction experiments to decrease with pressure, and…

We present the first ab initio density functional theory study of the oxygen-terminated Cr2O3 (0001) surface within the local spin-density approximation (LSDA). We find that spin plays a critical role for even the most basic properties of…

First-principles-based materials screening is systematically performed to discover new combinations of chemical elements possibly making shape-memory alloys (SMAs). The B2, D03, and L21 crystal structures are considered as the parent…