arXiv subjects

P. X. Xu

Publications and source records attributed to P. X. Xu.

4 recordsLinked to original sources

arXiv2010

Polarity-induced oxygen vacancies at LaAlO3|SrTiO3 interfaces

Using first-principles density functional theory calculations, we find a strong position and thickness dependence of the formation energy of oxygen vacancies in LaAlO3|SrTiO3 (LAO|STO) multilayers and interpret this with an analytical capacitor model. Oxygen vacancies are preferentially formed at p-type SrO|AlO2 rather than at n-type LaO|TiO2 interfaces; the excess electrons introduced by the oxygen vacancies reduce their energy by moving to the n-type interface. This asymmetric behavior makes an important contribution to the conducting (insulating) nature of n-type (p-type) interfaces while providing a natural explanation for the failure to detect evidence for the polar catastrophe in the form of core level shifts.

cond-mat.mtrl-sci↗

arXiv2008

Magnetic Phase Diagram of FeAs based superconductors

The recently discovered high-temperature superconductivity in doped quaternary iron oxypnictides correlates experimentally with a magnetic instability. We have used first-principles calculations to determine a magnetic phase diagram of ReO$_{1-δ}$FeAs (Re=La--Dy) as a function of the doping $δ$, of the FeAs in-plane lattice constant $a$, and of the distance between the Fe and As planes, that is qualitatively consistent with recent experimental findings on the doping, internal (chemical) and external pressure dependence. The existence of a tricritical point (TCP) in the phase diagram suggests new ways of enhancing $T_c$.

cond-mat.supr-con↗

arXiv2006

Influence of Roughness and Disorder on Tunneling Magnetoresistance

A systematic, quantitative study of the effect of interface roughness and disorder on the magnetoresistance of FeCo$|$vacuum$|$FeCo magnetic tunnel junctions is presented based upon parameter-free electronic structure calculations. Surface roughness is found to have a very strong effect on the spin-polarized transport while that of disorder in the leads (leads consisting of a substitutional alloy) is weaker but still sufficient to suppress the huge tunneling magneto-resistance (TMR) predicted for ideal systems.

cond-mat.mes-hall↗

arXiv2006

Orientation-Dependent Transparency of Metallic Interfaces

As devices are reduced in size, interfaces start to dominate electrical transport making it essential to be able to describe reliably how they transmit and reflect electrons. For a number of nearly perfectly lattice-matched materials, we calculate from first-principles the dependence of the interface transparency on the crystal orientation. Quite remarkably, the largest anisotropy is predicted for interfaces between the prototype free-electron materials silver and aluminium for which a massive factor of two difference between (111) and (001) interfaces is found.

cond-mat.mes-hall↗