LBNL Masthead A-Z IndexBerkeley Lab mastheadU.S. Department of Energy logoPhone BookJobsSearch
backlink Back to calendar
Calendar: ALS Calendar
Title: 290K Seminar | Dr. Zhiping Yin, Rutgers
When: 03/ 4/2013 2:30 PM - 3:30 PM
Description: SPEAKER: Dr. Zhiping Yin from Rutgers. Dr. Yinis a candidate as well as a speaker.
TITLE: Towards Computational Design of Correlated Functional Materials from First-Principles
ABSTRACT: (below)
DATE & TIME: Monday, March 4, 2013, 2:30 pm
PLACE: 3 Le Conte, UC Berkeley

Also, please sign up for an individual meeting with Dr. Yin on
Monday or Tuesday, Feb. 25-26 (at https://bspace.berkeley.edu or by
emailing Elaine, cc'd here). Available times to meet with Dr. Yin
(in 575 Birge Hall for individual meetings) are:

9:00 AM, Mon- 9:30 am
9:30 AM, Mon- 10:00 am
4:15 PM, Mon- 4:45 pm
4:45 PM, Mon- 5:15 pm
1-hour slots from 9-3 pm Tuesday

--

Title:
Towards Computational Design of Correlated Functional Materials from First-Principles

Abstract:
In the past decade, there has been a remarkable advance in theory, algorithms, and computational techniques for describing strongly correlated materials from first-principles. In this talk, I will introduce methods that can be used to understand and even predict physical properties of existing and new correlated materials. I will illustrate that a combination of density functional theory and dynamical mean field theory (DFT+DMFT) describe well both the paramagnetic and antiferromagnetic states of the iron pnictide and chalcogenide superconductors. They are Hund's metals and have very different physics from the cuprate superconductors. Their charge and spin dynamics (e.g., optical conductivity and magnetic excitations), Fermi surface, mass enhancements, etc, and fractional power-law behavior in some of them, are well reproduced by DFT+DMFT calculations.[1-4] I will further show that the GW method and screened hybrid functional density functional theory, on the other hand, not only account for the normal state properties of the celebrated bismuthates and chloronitrides but also explain their mysterious high critical superconducting temperatures[5]. In the end, I will demonstrate, by designing a new family of materials as candidates for high temperature superconductors[6], that these methods can be used for computational design of correlated materials with desirable properties.
References:
[1] Z. P. Yin, K. Haule, and G. Kotliar, Nat. Mater. 10, 932-935 (2011).
[2] Z. P. Yin, K. Haule, and G. Kotliar, Nat. Phys. 7, 294-297 (2011).
[3] Z. P. Yin, K. Haule, and G. Kotliar, Phys. Rev. B 86, 195141 (2012).
[4] Z. P. Yin, K. Haule, and G. Kotliar, to be submitted (2013).
[5] Z. P. Yin, A. Kutepov, and G. Kotliar, submitted to Phys. Rev. X, see also arXiv:1110.5751.
[6] Z. P. Yin and G. Kotliar, EPL 101, 27002(2013).
Location: 3 Le Conte
Author: Adriana Reza