Physics Commons^™

Questaal: A Package Of Electronic Structure Methods Based On The Linear Muffin-Tin Orbital Technique, Dimitar Pashov, Swagata Acharya, Walter R.L. Lambrecht, Jerome Jackson, Kirill Belashchenko, Athanasios Chantis, Francois Jamet, Mark Van Schilfgaarde

Kirill Belashchenko Publications

This paper summarises the theory and functionality behind Questaal, an open-source suite of codes for calculating the electronic structure and related properties of materials from first principles. The formalism of the linearised muffin-tin orbital (LMTO) method is revisited in detail and developed further by the introduction of short-ranged tight-binding basis functions for full-potential calculations. The LMTO method is presented in both Green's function and wave function formulations for bulk and layered systems. The suite's full-potential LMTO code uses a sophisticated basis and augmentation method that allows an efficient and precise solution to the band problem at different levels of theory, …

Defect-Assisted Tunneling Electroresistance In Ferroelectric Tunnel Junctions, Konstantin Klyukin, L. L. Tao, Evgeny Y. Tsymbal, Vitaly Alexandrov

Evgeny Tsymbal Publications

Recent experimental results have demonstrated ferroelectricity in thin films of SrTiO₃ induced by antisite Ti_Sr defects. This opens a possibility to use SrTiO₃ as a barrier layer in ferroelectric tunnel junctions (FTJs)—emerging electronic devices promising for applications in nanoelectronics. Here using density functional theory combined with quantum-transport calculations applied to a prototypical Pt/SrTiO₃/Pt FTJ, we demonstrate that the localized in-gap energy states produced by the antisite Ti_Sr defects are responsible for the enhanced electron tunneling conductance which can be controlled by ferroelectric polarization. Our tight-binding modeling, which takes into account multiple defects, shows that …

Effects Of B And C Doping On Tunneling Magnetoresistance In Cofe/Mgo Magnetic Tunnel Junctions, Andy Paul Chen, John D. Burton, Evgeny Y. Tsymbal, Yuan Ping Feng, Jingsheng Chen

Evgeny Tsymbal Publications

Using density-functional theory calculations, we investigate the dominant defects formed by boron (B) and carbon (C) impurities in a CoFe/MgO/CoFe magnetic tunnel junction (MTJ) and their influence on conductivity and tunneling magnetoresistance (TMR). We find that, in the O-poor conditions relevant to experiment, B forms the substitutional defect B_Co and C forms the interstitial site C_i at the CoFe/MgO interface. The C-doped MTJ is predicted to have a significantly higher TMR than the B-doped MTJ. This is due to interface state densities associated with the majority spin Δ₁-symmetry bands being more heavily suppressed by the B …

Ab-Initio And Model Studies Of Spin Fluctuation Effects In Transport And Thermodynamics Of Magnetic Metals, James K. Glasbrenner

Department of Physics and Astronomy: Dissertations, Theses, and Student Research

Magnetic materials are vital to many devices and the manipulation of spins is central to the operation of novel devices such as spin transistors. It is important to understand the effect of spin fluctuations on such systems. In this dissertation, first-principles calculations and models further the understanding of spin fluctuation effects in the transport and thermodynamics of magnetic metals.

A simple classical spin-fluctuation Hamiltonian with a single itinerancy parameter is studied using the mean-field approximation, Monte Carlo simulations, and a generalized Onsager cavity field method. The results of these different methods are in agreement. It is found that the thermodynamics …

Rhodizonic Acid On Noble Metals: Surface Reactivity And Coordination Chemistry, Donna A. Kunkel, James Hooper, Scott Simpson, Sumit Beniwal, Katie L. Morrow, Douglas C. Smith, Kimberly Cousins, Stephen Ducharme, Eva Zurek, Axel Enders

Stephen Ducharme Publications

A study of the two-dimensional crystallization of rhodizonic acid on the crystalline surfaces of gold and copper is presented. Rhodizonic acid, a cyclic oxocarbon related to the ferroelectric croconic acid and the antiferroelectric squaric acid, has not been synthesized in bulk crystalline form yet. Capitalizing on surface-assisted molecular self-assembly, a two-dimensional analogue to the well-known solution-based coordination chemistry, two-dimensional structures of rhodizonic acid were stabilized under ultrahigh vacuum on Au(111) and Cu(111) surfaces. Scanning tunneling microscopy, coupled with first-principles calculations, reveals that on the less reactive Au surface, extended two-dimensional islands of rhodizonic acid are formed, in which the molecules …