相关论文: Electron- and Hole-Doping Effects on $A$-site Orde…

Magnetization, nuclear magnetic resonance, high-resolution x-ray diffraction and magnetic field-dependent neutron diffraction measurements reveal a novel magnetic ground state of Ba{0.60}K{0.40}Mn2As2 in which itinerant ferromagnetism (FM)…

We studied the relationship between the charge doping and the correlation, and its effects on the spectral function of the BaFe$_2$As$_2$ compound in the framework of the density functional theory combined with the dynamical mean field…

The lightly hole-doped system CeOs1.94Re0.06Al10 has been studied by muon spin relaxation and neutron diffraction measurements. A long-range antiferromagnetic ordering of the Ce-sublattice with substantially reduced value of the magnetic…

The polar magnet CaBaCo$_{4}$O$_{7}$ is known to exhibit the largest magnetic-field-driven electric polarization change ($\Delta P$) associated with an antiferromagnetic (AFM)-ferrimagnetic (FIM) transition in a narrow temperature range…

By studying Fe-doped ZnO pellets and thin films with various x-ray spectroscopic techniques, and complementing this with density functional theory calculations, we find that Fe-doping in bulk ZnO induces isovalent (and isostructural) cation…

We study the anisotropic magnetic structures exhibited by electron-doped manganites using a model which incorporates the double-exchange between orbital ly degenerate $e_{g}$ electrons and the super-exchange between $t_{2g}$ electrons with…

We study the effect of electron doping on the bonding character and stability of two-dimensional (2D) structures of elemental boron, called borophene, which is known to form many stable allotropes. Our {\em ab initio} calculations for the…

Filling-control metal-insulator transitions (MITs) and related electronic phase diagrams have been investigated for hole-doped vanadium oxides, Pr_{1-x}Ca_xVO_3, Nd_{1-x}Sr_xVO_3 and Y_{1-x}Ca_xVO_3, with perovskite structure. The increase…

We present first principles calculations of the atomic and electronic structure of electron-doped LaOFeAs. We find that whereas the undoped compound has an antiferromagnetic arrangement of magnetic moments at the Fe atoms, the doped system…

RuO$_2$ is one of the most highlighted candidates for altermagnetism. However, the most recent muon spin spectroscopy and neutron studies demonstrated the absence of magnetic order in this system. The electronic structure of RuO$_2$ hints…

The phase diagrams of LaMnO$_3$ perovskites have been intensely studied due to the colossal magnetoresistance (CMR) exhibited by compositions around the $\frac{3}{8}^{th}$ doping level. However, phase segregation between ferromagnetic (FM)…

Structural and magnetic properties of the doped terbium manganites (Tb,A)MnO3 (A = Gd, Dy and Ho) have been investigated using first-principles calculations and further confirmed by subse- quent experimental studies. Both computational and…

Ferroelectric hafnia (HfO2) holds promise for next-generation memory and logic applications because of its CMOS compatibility. However, the high coercive field required for polarization switching in HfO2 remains a critical challenge for…

We study the effects of electron-electron interactions and hole doping on the electronic structure of Cu-doped NaFeAs using the density functional theory plus dynamical mean-field theory (DFT+DMFT) method. In particular, we employ an…

Co$_3$Sn$_2$S$_2$ has been established as a prototype of magnetic Weyl semimetal, exhibiting a ''giant'' anomalous Hall effect in its ferromagnetic phase. An attractive feature of this material is that Weyl points lie close to Fermi level,…

Fluorite oxides such as HfO$_2$ exhibit rich and tunable phase behavior, making them promising candidates for next generation electronic devices. A key challenge is to design amorphous HfO$_2$-based high-$k$ materials with both structural…

The electronic band structures, density of states plots and magnetic moments of Fe$_{2 }$MnSi, Fe$_{2 }$MnAl, and Co$_{2 }$MnGe are studied by using the first principles calculations. The FM solutions using LSDA without \textit{U} show the…

Elucidating the nature of the large, non-saturating magnetoresistance in WTe2 is a significant step in functionalizing this phenomenon for applications. Here, Mo, Re, and Ta doped WTe2 are compared to determine whether isovalent and…

Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements. We find…

Strontium doping transforms manganites of type La(1-x)Sr(x)MnO(3) from an insulating antiferromagnet (x=0) to a metallic ferromagnet (x>0.16) due to the induced charge carriers (holes). Neutron scattering experiments were employed to…