arXiv subjects

Turan Birol

Publications and source records attributed to Turan Birol.

79 records · Page 5Linked to original sources

arXiv2015

Free energy from stationary implementation of the DFT+DMFT functional

The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order error in the density leads to a much smaller, second order error in the free energy. The method is applied to several well known correlated materials; metallic SrVO$_3$, Mott insulating FeO, and elemental Cerium, to show that it predicts the lattice constants with very high accuracy. In Cerium, we show that our method predicts the iso-structural transition between the $α$ and $γ$ phases, and resolve the long standing controversy in the driving mechanism of this transition.

cond-mat.str-el↗

arXiv2014

Covalency in transition metal oxides within all-electron Dynamical Mean Field Theory

A combination of dynamical mean field theory and density functional theory, as implemented in Phys. Rev. B 81, 195107 (2010), is applied to both the early and late transition metal oxides. For fixed value of the local Coulomb repulsion, without fine tuning, we obtain the main features of these series, such as the metallic character of SrVO$_3$ and the the insulating gaps of LaVO$_3$, LaTiO$_3$ and La$_2$CO$_4$ which are in good agreement with experiment. The study highlights the importance of local physics and high energy hybridization in the screening of the Hubbard interaction and how different low energy behaviors can emerge from the a unified treatment of the transition metal series.

cond-mat.str-el↗

arXiv2013

Origin of giant spin-lattice coupling and the suppression of ferroelectricity in EuTiO3 from first principles

We elucidate the microscopic mechanism that causes a suppression of ferroelectricity and an enhancement of octahedral rotations in EuTiO3 from first principles. We find that the hybridization of the rare-earth Eu 4f states with the B-site Ti cation drives the system away from ferroelectricity. We also show that the magnetic order dependence of this hybridization is the dominant source of spin-phonon coupling in this material. Our results underline the importance of rare-earth f electrons on the lattice dynamics and stability of these transition metal oxides.

cond-mat.mtrl-sci↗

arXiv2012

The Magnetoelectric Effect in Transition Metal Oxides: Insights and the Rational Design of New Materials from First Principles

The search for materials displaying a large magnetoelectric effect has occupied researchers for many decades. The rewards could include not only advanced electronics technologies, but also fundamental insights concerning the dielectric and magnetic properties of condensed matter. In this article, we focus on the magnetoelectric effect in transition metal oxides and review the manner in which first-principles calculations have helped guide the search for (and increasingly, predicted) new materials and shed light on the microscopic mechanisms responsible for magnetoelectric phenomena.

cond-mat.mtrl-sci↗

arXiv2012

Interface control of emergent ferroic order in Ruddlesden-Popper Sr$_{n+1}$Ti$_n$O$_{3n+1}$

We have discovered from first-principles an unusual polar state in the low n Sr$_{n+1}$Ti$_n$O$_{3n+1}$ Ruddlesden-Popper (RP) layered perovskites in which ferroelectricity is nearly degenerate with antiferroelectricity, a relatively rare form of ferroic order. We show that epitaxial strain plays a key role in tuning the "perpendicular coherence length" of the ferroelectric mode, and does not induce ferroelectricity in these low dimensional RP materials as is well known to occur in SrTiO$_3$. These systems present an opportunity to manipulate the coherence length of a ferroic distortion in a controlled way, without disorder or a free surface.

cond-mat.mtrl-sci↗

arXiv2009

Spin torque from tunneling through impurities in a magnetic tunnel junction

We calculate the contribution to the spin transfer torque from sequential tunneling through impurities in a magnetic tunnel junction. For a junction with weakly polarized ferromagnetic contacts, the torque is found to be in the plane spanned by the magnetizations of the ferromagnetic contacts and proportional to $\sin θ$, where $θ$ is the angle between the magnetic moments. If the polarization is larger, the torque acquires a significant out-of-plane component and a different dependence on $θ$.

cond-mat.mes-hall↗

arXiv2008

Effects of Zero Mode and Thin Spectrum on the Life Time of Atomic Bose Einstein Condensates

Reviewing the ideas developed in, the ground state life time of a finite size atomic Bose Einstein condensate is studied for coherent, squeezed coherent and thermal coherent ground states. Ground state evolution of coherent and squeezed coherent states in a double well potential is studied. Effects of thin spectrum on Bose-Einstein condensates is discussed and quasiparticle excitation lifetimes are calculated. It is shown that the effect of the states we use on the free energy vanishes in the thermodynamic limit. Possible extension to a double well potential and effect of a second broken symmetry is also discussed.

cond-mat.other↗