Related papers: First principles perspective on the microscopic mo…
Recent experiments of the quasi-one-dimensional spin-1/2 antiferromagnet Copper Benzoate established the existence of a magnetic field induced gap. The observed neutron scattering intensity exhibits resolution limited peaks at both the…
CsCuCl_3 is a ferromagnetically stacked triangular spin-1/2 antiferromagnet. We discuss models for its zero-temperature magnetization process. The models range from three antiferromagnetically coupled ferromagnetic chains to the full…
The theoretical understanding of emergent phenomena in quantum materials is one of the greatest challenges in condensed matter physics. In contrast to simple materials such as noble metals and semiconductors, macroscopic properties of…
The magnetic properties of Nd${}_2$Fe${}_{14}$B (NFB)/transition metal (TM = Fe, Co) multilayer systems are studied on the basis of first-principles density functional calculations. We optimize the model structure under a variety of…
We report single crystal growth and magnetic susceptibility and neutron diffraction studies of the S=1/2 quasi-1D antiferromagnet CaCu2O3. The structure of this material is similar to that of the prototype two-leg spin-ladder compound…
Using ab-initio density functional theory for superconductors (SCDFT), we systematically study the quaternary borocarbides $RM_2$B$_2$C. Treating the retarded (frequency-dependent) interaction $W(\omega)$ within the random-phase…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
We study the dynamic spin structure factor of the spin-$1/2$ square-lattice Heisenberg antiferromagnet and of the $J$-$Q$ model (with 4-spin interactions $Q$ and Heisenberg exchange $J$). Using an improved method for stochastic analytic…
For layered materials, the interlayer stacking is a critical degree of freedom tuning electronic properties, while its microscopic characterization faces great challenges. The transition-metal dichalcogenide 1T-TaS$_2$ represents a novel…
The magnetic ground state of the quasi-one-dimensional spin-1 antiferromagnetic chain is sensitive to the relative sizes of the single-ion anisotropy ($D$) and the intrachain ($J$) and interchain ($J'$) exchange interactions. The ratios…
We apply density functional theory band structure calculations, the coupled-cluster method, and exact diagonalization to investigate the microscopic magnetic model of the spin-1/2 compound Cu2GeO4. The model is quasi-two-dimensional, with…
Inelastic neutron scattering was used to measure the magnetic field dependence of spin excitations in the antiferromagnetic S=1/2 chain CuCl_2 2(dimethylsulfoxide) (CDC) in the presence of uniform and staggered fields. Dispersive bound…
We develop a simulation framework for electrostatic and transport modeling of 2D Topological insulator field-effect transistor (2D TIFETs), based solely on first-principles calculations using density functional theory (DFT). We find that…
Quantum triangular-lattice antiferromagnets are important prototype systems to investigate phenomena of the geometrical frustration in condensed matter. Apart from highly unusual magnetic properties, they possess a rich phase diagram…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
The compound KTi(SO4)2.H2O was recently reported as a quasi one-dimensional spin 1/2 compound with competing antiferromagnetic nearest neighbor exchange J1 and next-nearest neighbor exchange J2 along the chain with a frustration ratio alpha…
The calculation of interatomic magnetic exchange interactions entering the Heisenberg model from the standpoint of the density functional theory (DFT) is outlined for two Fe-based molecular magnets: a trinuclear complex with a Schiff base…
In a recent paper by Schmitt et al. (arXiv:1402.1091), signs of two exchange interactions of one-dimensional alternating chains in distorted honeycomb systems of Na3Cu2SbO6 and Na2Cu2TeO6 are argued by theoretical calculations. Although the…
I review two classes of strong coupling problems in condensed matter physics, and describe insights gained by application of the AdS/CFT correspondence. The first class concerns non-zero temperature dynamics and transport in the vicinity of…
The qualitative aspects of the phase diagram of the Ising model on the cubic lattice, with ferromagnetic nearest-neighbor interactions ($J_{1}$) and antiferromagnetic next-nearest-neighbor couplings ($J_{2}$) are analyzed in the plane…