相关论文: Functionalized Cr$_2$C MXenes: Novel Magnetic Semi…

Here we report the successful synthesis of a spin- & charge-decoupled diluted magnetic semiconductor (Ca,Na)(Zn,Mn)2As2, crystallizing into the hexagonal CaAl2Si2 structure. The compound shows a ferromagnetic transition with a Curie…

Van der Waals magnets are attracting a lot of attention for their potential integration in spintronic and magnonic technologies. CrSBr is an A-type antiferromagnet that shows a coupling between its electronic band structure and magnetic…

Charge-density-wave (CDW) order and superconductivity often compete in low-dimensional materials, yet their interplay in Janus MXenes remains largely unexplored. Here, we present a comprehensive first-principles investigation of the…

Despite the interest in MXenes in the last decade, all of the MXenes reported have a random mixture of surface terminations (-O, -OH, -F). In addition, restacked films have turbostratic disorder and often contain ions, solvent, and other…

The recent discovery of the persistence of long-range magnetic order when van der Waals layered magnets are thinned towards the monolayer limit has provided a tunable platform for the engineering of novel magnetic structures and devices.…

The transition-metal dichalcogenides (TMD) MoS2 and WS2 show remarkable electromechanical properties. Strain modifies the direct band gap into an indirect one, and substantial strain even induces an semiconductor-metal transition. Providing…

The heavy quasiparticle bands in Kondo materials which originate in the hybridization of f- and conduction electrons exhibit numerous, sometimes coexisting, broken symmetry phases. Most notable are unconventional superconductivity,…

We employed the recently developed density functional tight binding (DFTB) method's Hamiltonian, GFN1-xTB, for modeling the mixed termination in Ti$_{{\rm2}}$C MXene, namely three types of termination by combining -O and -OH, -O and -F, as…

Semiconducting CrSBr is a layered A-type antiferromagnet, with individual layers antiferromagnetically coupled along the stacking direction. Due to its unique orthorhombic crystal structure, CrSBr exhibits highly anisotropic mechanical and…

We present a transient absorption setup combining broadband detection over the visible-UV range with high temporal resolution ($\sim$20fs) which is ideally suited to trigger and detect vibrational coherences in different classes of…

We study the superconducting pairing instabilities and gap functions for prototypical two-dimensional (2D) transition-metal dichalcogenides (TMDCs) WS$_2$, MoTe$_2$, and MoS$_2$ in the 2H phase under both hole and electron doping at 10 K.…

Combining LSDA+$U$ and an analysis of superexchange interactions beyond DFT, we describe the magnetic ground states in rutile and anatase Cr-doped TiO$_2$. In parallel, we correct our LSDA+$U$ ground state through GW corrections…

The interaction between distinct excitations in solids is of both fundamental interest and technological importance. One example of such interactions is coupling between an exciton, a Coulomb bound electron-hole pair, and a magnon, a…

Superconductivity in alkali-intercalated iron selenide, with T_c's of 30K and above, may have a different origin than that of the other Fe-based superconductors, since it appears that the Fermi surface does not have any holelike sheets…

The class of two-dimensional metal carbides and nitrides known as MXenes offer a distinct manner of property tailoring for a wide range of applications. The ability to tune the surface chemistry for expanding the property space of MXenes is…

Superconductivity and ferroelectricity,representing two distinct forms of ordered states, are typically not found together in the same system, making it even more difficult to create a connection between them. Here, supported by…

A recent density functional theory (DFT) based analysis, complemented with Quantum Monte Carlo calculations revealed a highly spin-frustrating nature of the one-dimensional spin-$\frac{1}{2}$ compound $Cs_2CuAl_4O_8$ that comprises of…

We perform a systematic ab initio study on phonon-mediated superconductivity in the transition-metal-based superconductors Sc$_6M$Te$_2$ ($M$ = Fe, Co, Ni). Firstly, our charge analysis reveals significant electron transfer from Sc to $M$…

A recently discovered magnetic semiconductor Ba$_{1-x}$K$_{x}$(Zn$_{1-y}$Mn$_{y}$)$_2$As$_{2}$, with its decoupled spin and charge doping, provides a unique opportunity to elucidate the microscopic origin of the magnetic interaction and…

The origin of unconventional superconductivity, including high-temperature and heavy-fermion superconductivity, is still a matter of controversy. Spin excitations instead of phonons are thought to be responsible for the formation of Cooper…