skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Connection between Mott physics and crystal structure in a series of transition metal binary compounds

Abstract

The choice that a solid system “makes” when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. Here we analyze six prototypical binary transition metal compounds and shed light on the connection between Mott physics and the behavior of the energy as a function of the spatial arrangement of the atoms in these systems. Remarkably, we find that the main qualitative features of this complex behavior in the Mott phase of these systems can be traced back to the fact that the strong d-electron correlations influence substantially the charge transfer mechanism, which, in turn, controls the electrostatic interactions. Furthermore this result advances our understanding of the influence of strong correlations on the crystal structure, opens a new avenue for extending structure prediction methodologies to strongly correlated materials, and paves the way for predicting and studying metastability and polymorphism in these systems.

Authors:
 [1];  [2]; ORCiD logo [3];  [4];  [5]
  1. Aarhus Univ., Aarhus (Denmark)
  2. Florida State Univ., Tallahassee, FL (United States); Rutgers Univ., Piscataway, NJ (United States)
  3. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  4. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  5. Florida State Univ., Tallahassee, FL (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); Ames Laboratory (AMES), Ames, IA (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1502866
Alternate Identifier(s):
OSTI ID: 1503820
Report Number(s):
IS-J-9912; NREL/JA-5K00-73546
Journal ID: ISSN 2057-3960
Grant/Contract Number:  
AC02-07CH11358; AC36-08GO28308
Resource Type:
Accepted Manuscript
Journal Name:
npj Computational Materials
Additional Journal Information:
Journal Volume: 5; Journal Issue: 1; Journal ID: ISSN 2057-3960
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Lanatà, Nicola, Lee, Tsung -Han, Yao, Yong -Xin, Stevanović, Vladan, and Dobrosavljević, Vladimir. Connection between Mott physics and crystal structure in a series of transition metal binary compounds. United States: N. p., 2019. Web. doi:10.1038/s41524-019-0169-0.
Lanatà, Nicola, Lee, Tsung -Han, Yao, Yong -Xin, Stevanović, Vladan, & Dobrosavljević, Vladimir. Connection between Mott physics and crystal structure in a series of transition metal binary compounds. United States. doi:10.1038/s41524-019-0169-0.
Lanatà, Nicola, Lee, Tsung -Han, Yao, Yong -Xin, Stevanović, Vladan, and Dobrosavljević, Vladimir. Tue . "Connection between Mott physics and crystal structure in a series of transition metal binary compounds". United States. doi:10.1038/s41524-019-0169-0. https://www.osti.gov/servlets/purl/1502866.
@article{osti_1502866,
title = {Connection between Mott physics and crystal structure in a series of transition metal binary compounds},
author = {Lanatà, Nicola and Lee, Tsung -Han and Yao, Yong -Xin and Stevanović, Vladan and Dobrosavljević, Vladimir},
abstractNote = {The choice that a solid system “makes” when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. Here we analyze six prototypical binary transition metal compounds and shed light on the connection between Mott physics and the behavior of the energy as a function of the spatial arrangement of the atoms in these systems. Remarkably, we find that the main qualitative features of this complex behavior in the Mott phase of these systems can be traced back to the fact that the strong d-electron correlations influence substantially the charge transfer mechanism, which, in turn, controls the electrostatic interactions. Furthermore this result advances our understanding of the influence of strong correlations on the crystal structure, opens a new avenue for extending structure prediction methodologies to strongly correlated materials, and paves the way for predicting and studying metastability and polymorphism in these systems.},
doi = {10.1038/s41524-019-0169-0},
journal = {npj Computational Materials},
number = 1,
volume = 5,
place = {United States},
year = {2019},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997

  • Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I.
  • Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808
  • DOI: 10.1088/0953-8984/9/4/002

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Inhomogeneous Electron Gas
journal, November 1964