相关论文: Core structure of dislocations in ordered ferromag…
Topological materials occupy the central stage in the modern condensed matter physics because of their robust metallic edge or surface states protected by the topological invariant, characterizing the electronic band structure in the bulk.…
We use first-principles spin-polarized energy density method (EDM) to calculate the atomic energies in isolated $a_0[100](010)$ edge, $a_0[100](011)$ edge, $\frac{a_0}{2}[\bar1\bar11](1\bar10)$ edge and $\frac{a_0}{2}[111](1\bar10)$…
A multiscale approach based on molecular dynamics (MD) and kinetic Monte Carlo (kMC) methods is developed to simulate the dynamics of an $\langle \mathbf{a} \rangle$ screw dislocation in $\alpha$-Ti. The free energy barriers for the core…
Dislocations govern the properties of any crystals. Yet, how dislocation of pentagonheptagon (5|7) in grain boundaries (GBs) affects the mechanical properties of two-dimensional MoS2 crystals remains poorly known. Using atomistic…
Alkali superoxides differ from conventional transition metal magnets, exhibit magnetism from partially occupied oxygen molecular $\pi^*$-orbitals. Among them, CsO$_2$ stands out for its potential to exhibit novel quantum collective…
Dislocations are one-dimensional (1D) topological line defects where the lattice deviates from the perfect crystal structure. The presence of dislocations transcends condensed matter research and gives rise to a diverse range of emergent…
The ultrafast magnetization dynamics of an epitaxial Fe/CoO bilayer on Ag(001) is examined in an element-resolved way by resonant soft-x-ray reflectivity. The transient magnetic linear dichroism at the Co L2 edge and the magnetic circular…
We report time-of-flight neutron powder diffraction results on stoichiometric BaFe2As2. Pair distribution function analysis shows that the orthorhombic distortion in the a-b plane at short distances are significantly different from the…
This thesis deals with the Hubbard model as prototypical model to describe the physics of electrons in the two-dimensional copper-oxide planes of high-$T_c$ cuprates. To get approximate solutions, we employ functional renormalization group…
In view of the recent experimental reports of unexpected ferromagnetism in HfO$_{2}$ thin films, we carried out first principles investigations looking for magnetic order possibly brought about by the presence of small concentrations of…
The question of structural disorder and its effects on magnetism is relevant to a number of spin liquid candidate materials. Although commonly thought of as a route to spin glass behavior, here we describe a system in which the structural…
We revisit the antiferromagnetic structure of $\rm Tb_{14}Ag_{51}$ [P. Fischer., $et\, al$. (2005). PRB, 72 134413] with the propagation vector $[{1\over3},{1\over3},{0}] $ and parent space group $P6/m$ using both magnetic symmetry and…
The X-cube model, a prototypical gapped fracton model, has been shown to have a foliation structure. That is, inside the 3+1D model, there are hidden layers of 2+1D gapped topological states. A screw dislocation in a 3+1D lattice can often…
A detailed account of the local atomic structure and disorder at 5~K across the phase diagram of the high temperature superconductor K$_x$Fe$_{2-y}$Se$_{2-z}$S$_z$ $(0 \leq z \leq 2)$ is obtained from neutron total scattering and associated…
Electronic nematicity, a correlated state characterized by broken rotational symmetry, has been recognized as a ubiquitous feature intertwined with unconventional electron pairing in various iron-based superconductors. Here we employ…
Electronic nematicity is an important order in most iron-based superconductors, and FeSe represents a unique example, in which nematicity disentangles from spin ordering. It is commonly perceived that this property arises from strong…
The properties of epitaxial Bi2FeCrO6 thin films, recently synthesized by pulsed laser deposition, have partially confirmed the theoretical predictions (i.e. a magnetic moment of 2 muB per formula unit and a polarization of ~80 microC/cm2…
We analyze spin density wave (SDW) order in iron-based superconductors and electronic structure in the SDW phase. We consider an itinerant model for Fe-pnictides with two hole bands centered at $(0,0)$ and two electron bands centered at…
At $T_N\simeq 305~\text{K}$ the layered insulator BaCoS$_2$ transitions to a columnar antiferromagnet that signals non-negligible magnetic frustration despite the relatively high $T_N$, all the more surprising given its quasi…
We employ density-functional-theory calculations to analyze the interactions between oxygen interstitial atoms and <a>-type screw dislocations (<a> = a<11-20>/3 ) in alpha-titanium, based on investigations of generalized stacking fault…