arXiv subjects

Tianyi Cai

Publications and source records attributed to Tianyi Cai.

6 recordsLinked to original sources

arXiv2015

False Prediction of Fundamental Properties of Metals by Hybrid Functionals

The repercussions of an inaccurate account of electronic states near the Fermi level EF by hybrid functionals in predicting several important metallic properties are investigated. The diffculties in- clude a vanishing or severely suppressed density of states (DOS) at EF, significantly widened valence bandwidth, greatly enhanced electron-phonon (el-ph) deformation potentials, and an overestimate of magnetic moment in transition metals. The erroneously enhanced el-ph coupling calculated by hybrid functionals may lead to a false prediction of lattice instability. The main culprit of the problem comes from the simplistic treatment of the exchange functional rooted in the original Fock exchange energy. The use of a short-ranged Coulomb interaction alleviates some of the drawbacks but the fundamental issues remain unchanged.

cond-mat.mtrl-sci↗

arXiv2013

Magnetic control of the valley degree of freedom of massive Dirac fermions with application to transition metal dichalcogenides

We study the valley-dependent magnetic and transport properties of massive Dirac fermions in multivalley systems such as the transition metal dichalcogenides. The asymmetry of the zeroth Landau level between valleys and the enhanced magnetic susceptibility can be attributed to the different orbital magnetic moment tied with each valley. This allows the valley polarization to be controlled by tuning the external magnetic field and the doping level. As a result of this magnetic field induced valley polarization, there exists an extra contribution to the ordinary Hall effect. All these effects can be captured by a low energy effective theory with a valley-orbit coupling term.

cond-mat.mes-hall↗

arXiv2013

Oxygen-Vacancy-Induced Antiferromagnetism to Ferromagnetism Transformation in Multiferroic Thin Films

Oxygen vacancies (VOs) effects on magnetic ordering in Eu0.5Ba0.5TiO3-δ (EBTO3-δ) thin films have been investigated using a combination of experimental measurements and first-principles density-functional calculations. Two kinds of EBTO3-δthin films with different oxygen deficiency have been fabricated. A nuclear resonance backscattering spectrometry technique has been used to quantitatively measure contents of the VOs. Eu0.5Ba0.5TiO3 ceramics have been known to exhibit ferroelectric (FE) and G-type antiferromagnetic (AFM) properties. While, a ferromagnetic (FM) behavior with a Curie temperature of 1.85 K has been found in the EBTO3-δ thin films. Spin-polarized Ti3+ ions, which originated from the VOs, has been proven to mediate a FM coupling between the local Eu 4f spins and were believed to be responsible for the great change of the magnetic ordering. Our work opens up a new avenue for developing FM-FE materials by manipulating the oxygen deficiency in AFM-FE multiferroics.

cond-mat.mtrl-sci↗

arXiv2011

Anomalous Magnetic Susceptibility and Hall Effect from Valley Degrees of Freedom

We study the magnetic and transport properties of epitaxial graphene films in this letter. We predict enhanced signal of magnetic susceptibility and relate it to the intrinsic valley magnetic moments. There is also an anomalous contribution to the ordinary Hall effect, which is due to the valley dependent Berry phase or valley-orbit coupling.

cond-mat.mes-hall↗

arXiv2009

Interfacial Magnetoelectric Coupling in Tri-component Superlattices

Using first-principles density functional theory, we investigate the interfacial magnetoelectric coupling in a tri-component superlattice composed of a ferromagnetic metal (FM), ferroelectric (FE), and normal metal (NM). Using Fe/FE/Pt as a model system, we show that a net and cumulative interfacial magnetization is induced in the FM metal near the FM/FE interface. A carefully analysis of the magnetic moments in Fe reveals that the interfacial magnetization is a consequence of a complex interplay of interfacial charge transfer, chemical bonding, and spin dependent electrostatic screening. The last effect is linear in the FE polarization, is switchable upon its reversal, and yields a substantial interfacial magnetoelectric coupling.

cond-mat.mtrl-sci↗

arXiv2009

Magnetoelectric Coupling and Electric Control of Magnetization in Ferromagnet-Ferroelectric-Metal Superlattices

Ferromagnet-ferroelectric-metal superlattices are proposed to realize the large room-temperature magnetoelectric effect. Spin dependent electron screening is the fundamental mechanism at the microscopic level. We also predict an electric control of magnetization in this structure. The naturally broken inversion symmetry in our tri-component structure introduces a magnetoelectric coupling energy of $P M^2$. Such a magnetoelectric coupling effect is general in ferromagnet-ferroelectric heterostructures, independent of particular chemical or physical bonding, and will play an important role in the field of multiferroics.

cond-mat.mes-hall↗