相关论文: First principles theory for the magnetic and charg…

First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculation are done at zero Kelvin, with the…

The class of topological insulator materials is one of the frontier topics of condensed matter physics. The great success of this field is due to the conceptual breakthroughs in theories for topological electronic states and is strongly…

We use first-principle calculations for transition metal impurities V, Cr, Mn, Fe, Co and Ni in GaAs as well as Cr and Mn in GaN, GaP and GaSb to identify the basic features of the electronic structure of these systems. The microscopic…

We employ first-principles techniques tailored to properly describe semiconductors (modified Becke-Johnson potential added to the exchange-correlation functional), to obtain the electronic band structures of both the zinc-blende and…

A family of V-based kagome metals AV$_3$Sb$_5$ (A = Cs, Rb, K) presents an intriguing platform for exploring the interplay of time-reversal symmetry breaking, nontrivial topological bands, and electron correlations, resulting in a range of…

The investigation of electronic order-quantum phase interplay in kagome lattices commonly employs the extended Kagome-Hubbard model, where the critical parameters comprise on-site $(U)$ and intersite $(V)$ Coulomb interactions. In…

We study electronic instabilities of a kagome metal with a Fermi energy close to saddle points at the hexagonal Brillouin zone face centers. Using parquet renormalization group, we determine the leading and subleading instabilities, finding…

The V-based kagome systems AV3Sb5 (A = Cs, Rb and K) are unique by virtue of the intricate interplay of non-trivial electronic structure, topology and intriguing fermiology, rendering them to be a playground of many mutually dependent…

Following the discovery of a new family of kagom\'e prototypical materials with structure AV$_3$Sb$_5$ (A = K, Rb, Cs), there has been heightened interest in studying the correlation-driven electronic phenomena in these kagom\'e lattice…

The discovery of superconductivity in layered vanadium-based kagome metals $A$V$_3$Sb$_5$ ($A$: K, Rb, Cs) has added a new family of materials to the growing class of possible unconventional superconductors. However, the nature of the…

Recent experiments on Pd$_{3}$Fe intermetallics [Phys. Rev. Lett. 102, 237202 (2009)] have revealed that the system behaves like a classical invar alloy under high pressure. The experimental pressure-volume relation suggests an anomalous…

Coupled spin-lattice dynamics (SLD) underlie a wide range of magnetic phenomena, yet a unified first-principles framework that propagates both degrees of freedom without empirical parameterization has remained elusive. We present a fully ab…

The molybdate oxides SrMoO$_3$, PbMoO$_3$, and LaMoO$_3$ are a class of metallic perovskites that exhibit interesting properties including high mobility, and unusual resistivity behavior. We use first-principles methods based on density…

The interplay of superconductivity with electronic and structural instabilities on the kagome lattice provides a fertile ground for the emergence of unusual phenomena. The vanadium-based kagome metals $A$V$_3$Sb$_5$ ($A=$ K, Rb, Cs) exhibit…

The authors present a quantity termed charge-spin susceptibility, which measures the charge response to spin degrees of freedom in strongly correlated materials. This quantity is simple to evaluate using both standard density functional…

First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…

We report the emergence of altermagnetism, a magnetic phase characterized by the coexistence of compensated spin ordering and momentum-dependent spin splitting, in graphite intercalation compounds (GICs), a prototypical material system long…

This paper considers a model consisting of a kinetic term, Rashba spin-orbit coupling and short-range Coulomb interaction at zero-temperature. The Coulomb interaction is decoupled by a mean-field approximation in the spin channel using…

Kagome metals are reported to exhibit remarkable properties, including superconductivity, charge density wave order, and a large anomalous Hall conductivity, which facilitate the implementation of spintronic devices. In this work, we study…

Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…