相关论文: From a superconductor NdNiO$_2$ to a Mott multifer…
The novel nickelate superconductors of infinite-layer type feature challenging electronic pecularities in the normal-state phase diagram with doping. Distinct many-body behavior and different dispersion regimes of the entangled…
In the present study, we explore superconductivity in NdNiO$_2$ and LaNiO$_2$ employing a first-principles derived low-energy model Hamiltonian, consisting of two orbitals: Ni $x^{2}$-$y^{2}$, and an {\it axial} orbital. The {\it axial}…
We propose the parent compound of the newly discovered superconducting nickelate Nd$_{1-x}$Sr$_{x}$NiO$_{2}$ as a self-doped Mott insulator, in which the low-density Nd-$5d$ conduction electrons couple to localized Ni-3$% d_{x^{2}-y^{2}}$…
MnSiN$_2$ is a transition metal nitride with Mn and Si ions displaying an ordered distribution on the cation sites of a distorted wurtzite-derived structure. The Mn$^{2+}$ ions reside on a 3D diamond-like covalent network with strong…
Novel phenomena appear when two different oxide materials are combined together to form an interface. For example, at the interface of LaAlO3/SrTiO3, two dimensional conductive states form to avoid the polar discontinuity and magnetic…
The magnetic, dielectric and structural properties of type-I multiferroic KNiPO$_4$ have been investigated by neutron powder diffraction, magnetization, dielectric and high temperature synchrotron-XRD measurements. Below the N\'{e}el…
The structural, electronic, magnetic and ferroelectric properties of Pb free double perovskite multiferroic Bi2FeTiO6 are investigated using density functional theory within the general gradient approximation (GGA) method. Our structural…
By means of ab initio calculations the possibilities of switchable spin-polarized two-dimensional electron gas (2DEG) at the interface of antiferromagnetic and ferroelectric perovskites, i.e., LaMnO3/BaTiO3 superlattice, were investigated.…
The fundamental properties of infinite-layer rare-earth nickelates (RNiO2) are carefully revisited and compared with those of CaCuO2 and RNiO3 perovskites. Combining first-principles and finite-temperature second-principles calculations, we…
The double perovskite Ba$_{2}$NaOsO$_{6}$ (BNOO), an exotic example of a very high oxidation state (heptavalent) osmium $d^1$ compound and also uncommon by being a ferromagnetic Mott insulator without Jahn-Teller (JT) distortion, is modeled…
We report the remarkably robust ferroelectric state in the multiferroic compound Mn$_{1-x}$Zn$_x$WO$_4$. The substitution of the magnetic Mn$^{2+}$ with nonmagnetic Zn$^{2+}$ reduces the magnetic exchange and provides control of the various…
Perovskite manganites with small A-site ions, as the first and canonical branch of type-II multiferroics, are ideal systems to exhibit magnetism-induced ferroelectricity. Despite their established magnetoelectric phase diagrams under low…
IrTe$_2$ with large spin-orbital coupling (SOC) shows a CDW-like first order structural phase transition from high-temperature trigonal phase to low-temperature monoclinic phase at 270 K, accompanying with a large jump in transport and…
The recent discovery of superconductivity in Sr-doped NdNiO$_2$, with a critical temperature of $10-15$ K suggests the possibility of a new family of nickel-based high-temperature superconductors (HTS). NdNiO$_{2}$ is the $n=\infty$ member…
Multiferroic perovskites that exhibit room temperature magnetization and polarization have immense potential in the next generation of magneto-electric and spintronic memory devices. In this work, the magnetic and ferroelectric properties…
The nanoelectronic applications of current ferroelectrics have been greatly impeded by their incompatibility with silicon. In this paper we propose a way to induce ferroelectricity in silicon dioxide (SiO2), which is still the most widely…
We present a study of the dielectric, structural, and magnetic properties of the multiferroic or linear magnetoelectric substitution series [(NH$_4$)$_{1-x}$K$_x$]$_2$[FeCl$_5$(H$_2$O)]. Pyroelectric currents, magnetic susceptibilities, and…
BiFeO$_3$ is the most famous multiferroic material, but it has no strong spontaneous magnetization due to its antiferromagnetism. Here we show that giant ferroelectric polarization and strong spontaneous magnetization can be both realized…
(NH$_4$)$_2$[FeCl$_5$(H$_2$O)], a member of the family of antiferromagnetic $A_2$[Fe$X_5$(H$_2$O)] compounds ($X$ = halide ion, $A$ = alkali metal or ammonium ion) is classified as a new multiferroic material. We report the onset of…
Commencing from the centrosymmetric MnRMnSbO$_6$ compound, we explore the realm of magnetic polar double-double perovskite oxides characterized by significant ferroelectric polarization. Employing symmetry operations, first-principles…