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Title: Coulomb correlation in noncollinear antiferromagnetic α -Mn

Authors:
ORCiD logo; ; ; ; ; ; ; ; ; ; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1599509
Grant/Contract Number:  
FG02-07ER46352; AC02-05CH11231; SC0012575; SC0019350
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 101 Journal Issue: 7; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Pulkkinen, Aki, Barbiellini, Bernardo, Nokelainen, Johannes, Sokolovskiy, Vladimir, Baigutlin, Danil, Miroshkina, Olga, Zagrebin, Mikhail, Buchelnikov, Vasiliy, Lane, Christopher, Markiewicz, Robert S., Bansil, Arun, Sun, Jianwei, Pussi, Katariina, and Lähderanta, Erkki. Coulomb correlation in noncollinear antiferromagnetic α -Mn. United States: N. p., 2020. Web. doi:10.1103/PhysRevB.101.075115.
Pulkkinen, Aki, Barbiellini, Bernardo, Nokelainen, Johannes, Sokolovskiy, Vladimir, Baigutlin, Danil, Miroshkina, Olga, Zagrebin, Mikhail, Buchelnikov, Vasiliy, Lane, Christopher, Markiewicz, Robert S., Bansil, Arun, Sun, Jianwei, Pussi, Katariina, & Lähderanta, Erkki. Coulomb correlation in noncollinear antiferromagnetic α -Mn. United States. doi:10.1103/PhysRevB.101.075115.
Pulkkinen, Aki, Barbiellini, Bernardo, Nokelainen, Johannes, Sokolovskiy, Vladimir, Baigutlin, Danil, Miroshkina, Olga, Zagrebin, Mikhail, Buchelnikov, Vasiliy, Lane, Christopher, Markiewicz, Robert S., Bansil, Arun, Sun, Jianwei, Pussi, Katariina, and Lähderanta, Erkki. Wed . "Coulomb correlation in noncollinear antiferromagnetic α -Mn". United States. doi:10.1103/PhysRevB.101.075115.
@article{osti_1599509,
title = {Coulomb correlation in noncollinear antiferromagnetic α -Mn},
author = {Pulkkinen, Aki and Barbiellini, Bernardo and Nokelainen, Johannes and Sokolovskiy, Vladimir and Baigutlin, Danil and Miroshkina, Olga and Zagrebin, Mikhail and Buchelnikov, Vasiliy and Lane, Christopher and Markiewicz, Robert S. and Bansil, Arun and Sun, Jianwei and Pussi, Katariina and Lähderanta, Erkki},
abstractNote = {},
doi = {10.1103/PhysRevB.101.075115},
journal = {Physical Review B},
number = 7,
volume = 101,
place = {United States},
year = {2020},
month = {2}
}

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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

Effect of Coulomb Correlation on the Magnetic Properties of Mn Clusters
journal, April 2018

  • Huang, Chengxi; Zhou, Jian; Deng, Kaiming
  • The Journal of Physical Chemistry A, Vol. 122, Issue 17
  • DOI: 10.1021/acs.jpca.8b00540

Antiferromagnetic Structure of α -Manganese and a Magnetic Structure Study of β -Manganese
journal, January 1956


Competing stripe and magnetic phases in the cuprates from first principles
journal, December 2019

  • Zhang, Yubo; Lane, Christopher; Furness, James W.
  • Proceedings of the National Academy of Sciences, Vol. 117, Issue 1
  • DOI: 10.1073/pnas.1910411116

Transverse Spin-Gradient Functional for Noncollinear Spin-Density-Functional Theory
journal, October 2013


Correlation effects on ground-state properties of ternary Heusler alloys: First-principles study
journal, January 2019


γ-Mn at the border between weak and strong correlations
journal, November 2009


Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications
journal, August 2011


Preparation and photoemission investigation of bulklike α -Mn films on W(110)
journal, February 2010


Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
journal, August 1980

  • Vosko, S. H.; Wilk, L.; Nusair, M.
  • Canadian Journal of Physics, Vol. 58, Issue 8
  • DOI: 10.1139/p80-159

Noncollinear magnetism in manganese nanostructures
journal, October 2009


Assessing the SCAN functional for itinerant electron ferromagnets
journal, September 2018


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Combined Experimental and Theoretical Investigation of the Premartensitic Transition in Ni 2 MnGa
journal, April 2008


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

On the itinerant magnetism of Mn and its ordered alloys with Fe and Ni
journal, August 1993


Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995


Magnetocaloric effect and its relation to shape-memory properties in ferromagnetic Heusler alloys
journal, May 2009


Spin-Resolved Fermi Surface of the Localized Ferromagnetic Heusler Compound Cu 2 MnAl Measured with Spin-Polarized Positron Annihilation
journal, November 2015


High-temperature thermophysical properties of γ - and δ -Mn from first principles
journal, March 2018


Ab initiomolecular dynamics for liquid metals
journal, January 1993


An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors
journal, March 2018


Thermodynamic properties of paramagnetic α - and β Mn from first principles: The effect of transverse spin fluctuations
journal, December 2017


High-precision sampling for Brillouin-zone integration in metals
journal, August 1989


Correlation effects in the ground state of Ni-(Co)-Mn-Sn Heusler compounds
journal, January 2019

  • Barbiellini, Bernardo; Pulkkinen, Aki; Nokelainen, Johannes
  • MRS Advances, Vol. 4, Issue 08
  • DOI: 10.1557/adv.2019.134

Fully unconstrained noncollinear magnetism within the projector augmented-wave method
journal, November 2000


Self-consistent site-dependent DFT+ U study of stoichiometric and defective SrMnO 3
journal, March 2019


Complex alloy structures regarded as sphere packings. I. Definitions and basic principles
journal, March 1958


On the third-generation Calphad databases: An updated description of Mn: On the third-generation Calphad databases
journal, June 2015

  • Bigdeli, Sedigheh; Mao, Huahai; Selleby, Malin
  • physica status solidi (b), Vol. 252, Issue 10
  • DOI: 10.1002/pssb.201552203

Antiferromagnetic ground state of La 2 CuO 4 : A parameter-free ab initio description
journal, September 2018


Phase stability of Fe and Mn within density-functional theory plus on-site Coulomb interaction approaches
journal, February 2008

  • Stojić, N. L.; Binggeli, N. L.
  • Journal of Magnetism and Magnetic Materials, Vol. 320, Issue 3-4
  • DOI: 10.1016/j.jmmm.2007.05.011

A simple description of the α-manganese (A12) structure derived from defect studies
journal, November 1995


Linear response approach to the calculation of the effective interaction parameters in the LDA + U method
journal, January 2005


Observation of Hubbard bands in γ-manganese
journal, November 2004

  • Biermann, S.; Dallmeyer, A.; Carbone, C.
  • Journal of Experimental and Theoretical Physics Letters, Vol. 80, Issue 9
  • DOI: 10.1134/1.1851645

NMR Study of Antiferromagnetic α-Mn Metal
journal, August 1972

  • Yamagata, Hideki; Asayama, Kunisuke
  • Journal of the Physical Society of Japan, Vol. 33, Issue 2
  • DOI: 10.1143/JPSJ.33.400

Origin of magnetic interactions and their influence on the structural properties of Ni 2 MnGa and related compounds
journal, April 2012

  • Himmetoglu, Burak; Katukuri, Vamshi M.; Cococcioni, Matteo
  • Journal of Physics: Condensed Matter, Vol. 24, Issue 18
  • DOI: 10.1088/0953-8984/24/18/185501

Sphericity and symmetry breaking in the formation of Frank–Kasper phases from one component materials
journal, November 2014

  • Lee, Sangwoo; Leighton, Chris; Bates, Frank S.
  • Proceedings of the National Academy of Sciences, Vol. 111, Issue 50
  • DOI: 10.1073/pnas.1408678111

U ( 1 ) × SU ( 2 ) gauge invariance made simple for density functional approximations
journal, July 2017


Identification of ferrimagnetic orbitals preventing spinel degradation by charge ordering in Li x Mn 2 O 4
journal, November 2019


Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism
journal, November 2018


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


Magnetic and crystallographic order in α‐manganese
journal, November 1994

  • Lawson, A. C.; Larson, Allen C.; Aronson, M. C.
  • Journal of Applied Physics, Vol. 76, Issue 10
  • DOI: 10.1063/1.358024

Magnetic Structure of α-Mn
journal, March 1970

  • Yamada, Takemi; Kunitomi, Nobuhiko; Nakai, Yutaka
  • Journal of the Physical Society of Japan, Vol. 28, Issue 3
  • DOI: 10.1143/JPSJ.28.615

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Symmetry and supersymmetry in crystals
journal, January 1987


Ab initio density functional study of phase stability and noncollinear magnetism in Mn
journal, June 2001


Antiferromagnetism of γ Iron Manganes Alloys
journal, June 1971

  • Endoh, Yasuo; Ishikawa, Yoshikazu
  • Journal of the Physical Society of Japan, Vol. 30, Issue 6
  • DOI: 10.1143/JPSJ.30.1614

Magnetocaloric effect in Ni-Mn-X (X = Ga, In, Sn, Sb) Heusler alloys
journal, December 2011

  • Buchelnikov, V. D.; Sokolovskiy, V. V.
  • The Physics of Metals and Metallography, Vol. 112, Issue 7
  • DOI: 10.1134/S0031918X11070052

Preparation of α‐Manganese Single Crystals and Their Physical Properties
journal, March 1969

  • Kunitomi, N.; Yamada, T.; Nakai, Y.
  • Journal of Applied Physics, Vol. 40, Issue 3
  • DOI: 10.1063/1.1657620

A spin-polarized scheme for obtaining quasi-particle energies within the density functional theory
journal, December 2005


Magnetic structure of a single crystal of alpha manganese
journal, December 1968


A local exchange-correlation potential for the spin polarized case. i
journal, July 1972


Analysis of over-magnetization of elemental transition metal solids from the SCAN density functional
journal, July 2019


Stability and the equation of state of α-manganese under ultrahigh pressure
journal, November 1995


The Bethe-Slater curve revisited; new insights from electronic structure theory
journal, June 2017


A band theory of magnetic structure of α-and β-manganese
journal, February 1983


Density functional theory study of structural and thermodynamical stabilities of ferromagnetic MnX (X = P, As, Sb, Bi) compounds
journal, December 2018


Generalized-gradient-approximation study of the magnetic and cohesive properties of bcc, fcc, and hcp Mn
journal, June 1993


Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994


Understanding the complex metallic element Mn. I. Crystalline and noncollinear magnetic structure of α-Mn
journal, July 2003


Origin of band gaps in 3d perovskite oxides
journal, April 2019


Pressure effect on hydrogen tunneling and vibrational spectrum in α -Mn
journal, October 2016


Performance of the strongly constrained and appropriately normed density functional for solid-state materials
journal, June 2018