Electronic correlations at the α-γ structural phase transition in paramagnetic iron.
نویسندگان
چکیده
We compute the equilibrium crystal structure and phase stability of iron at the α(bcc)-γ(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures and dynamical mean-field theory. The magnetic correlation energy is found to be an essential driving force behind the α-γ structural phase transition in paramagnetic iron.
منابع مشابه
Calculated phonon spectra of paramagnetic iron at the α-γ phase transition
I. Leonov,1 A. I. Poteryaev,2,3 V. I. Anisimov,2 and D. Vollhardt1 1Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, D-86135 Augsburg, Germany 2Institute of Metal Physics, Sofia Kovalevskaya Street 18, 620219 Yekaterinburg GSP-170, Russia 3Institute of Quantum Materials Science, 620107 Yekaterinburg, Russia (Received 3 Octo...
متن کاملElectronic correlations determine the phase stability of iron up to the melting temperature
We present theoretical results on the high-temperature phase stability and phonon spectra of paramagnetic bcc iron which explicitly take into account many-body effects. Several peculiarities, including a pronounced softening of the [110] transverse (T1) mode and a dynamical instability of the bcc lattice in harmonic approximation are identified. We relate these features to the α-to-γ and γ-to-δ...
متن کاملThe effects of applied magnetic fields on the α/γ phase boundary in the Fe–Si system
The CALPHAD (calculations of phase diagrams) method is used to examine the effects of applied magnetic fields on the α/γ phase boundary in the Fe–Si system in the paramagnetic state. The reported susceptibility data for pure Fe is first re-evaluated. The contributions to the total Gibbs energy of the ferrite (α) and austenite (γ ) from the external fields are calculated based on the Curie–Weiss...
متن کاملخواص ساختاری و الکترونی بلور سریم حاصل از محاسباتLDA+U
In this work structural, electronic and magnetic properties of alpha and gamma phases of cerium crystal have been calculated by means of the LDA and LDA+U methods. The equilibrium volume and magnetic moment obtained from the GGA approximation in agreement with the experiment are equal to 27.64 Å3 and 0.00018 µB, respectively. This agreement shows that the 4f electrons in alpha phase are itiner...
متن کاملImportance of electronic correlations for structural and magnetic properties of the iron pnictide superconductor LaFeAsO
Importance of electronic correlations for structural and magnetic properties of the iron pnictide superconductor We present calculations of structural and magnetic properties of the iron-pnictide superconductor LaFeAsO including electron-electron correlations. For this purpose we apply a fully charge self-consistent combination of density-functional theory with the dynamical mean-field theory, ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Physical review letters
دوره 106 10 شماره
صفحات -
تاریخ انتشار 2011