Phonons and Anomalous Lattice Behavior in KMnAg3(CN)6 and KNiAu3(CN)6: Inelastic Neutron Scattering and First-Principles Calculations

Baltej Singh; Mayanak K. Gupta; Ranjan Mittal; Mohamed Zbiri; Thoguluva R. Ravindran; Helmut Schober; Samrath L. Chaplot

doi:10.1021/acs.jpcc.9b11500

Phonons and Anomalous Lattice Behavior in KMnAg3(CN)6 and KNiAu3(CN)6: Inelastic Neutron Scattering and First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b11500 ◽

2020 ◽

Vol 124 (13) ◽

pp. 7216-7228

Author(s):

Baltej Singh ◽

Mayanak K. Gupta ◽

Ranjan Mittal ◽

Mohamed Zbiri ◽

Thoguluva R. Ravindran ◽

...

Keyword(s):

Neutron Scattering ◽

First Principles ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

First Principles Calculations

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Vibrational Property Study of SrGa2H2and BaGa2H2by Inelastic Neutron Scattering and First Principles Calculations

Inorganic Chemistry ◽

10.1021/ic7019318 ◽

2008 ◽

Vol 47 (5) ◽

pp. 1496-1501 ◽

Cited By ~ 12

Author(s):

Myeong H. Lee ◽

Michael J. Evans ◽

Luke L. Daemen ◽

Otto F. Sankey ◽

Ulrich Häussermann

Keyword(s):

Neutron Scattering ◽

First Principles ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Vibrational Property ◽

First Principles Calculations

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Phonon dispersion relations, phase transitions, and thermodynamic properties ofZrSiO4: Inelastic neutron scattering experiments, shell model, and first-principles calculations

Physical Review B ◽

10.1103/physrevb.73.094308 ◽

2006 ◽

Vol 73 (9) ◽

Cited By ~ 28

Author(s):

S. L. Chaplot ◽

L. Pintschovius ◽

N. Choudhury ◽

R. Mittal

Keyword(s):

Phase Transitions ◽

Thermodynamic Properties ◽

Neutron Scattering ◽

Shell Model ◽

First Principles ◽

Phonon Dispersion ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

First Principles Calculations ◽

Phonon Dispersion Relations

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ChemInform Abstract: Vibrational Property Study of SrGa2H2and BaGa2H2by Inelastic Neutron Scattering and First Principles Calculations.

ChemInform ◽

10.1002/chin.200820007 ◽

2008 ◽

Vol 39 (20) ◽

Author(s):

Myeong H. Lee ◽

Michael J. Evans ◽

Luke L. Daemen ◽

Otto F. Sankey ◽

Ulrich Haeussermann

Keyword(s):

Neutron Scattering ◽

First Principles ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Vibrational Property ◽

First Principles Calculations

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Phase transitions and thermodynamic properties of yttria, Y2O3: Inelastic neutron scattering shell model and first-principles calculations

Physical Review B ◽

10.1103/physrevb.84.094301 ◽

2011 ◽

Vol 84 (9) ◽

Cited By ~ 24

Author(s):

Preyoshi P. Bose ◽

M. K. Gupta ◽

R. Mittal ◽

S. Rols ◽

S. N. Achary ◽

...

Keyword(s):

Phase Transitions ◽

Thermodynamic Properties ◽

Neutron Scattering ◽

Shell Model ◽

First Principles ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

First Principles Calculations

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Phonon spectrum ofZnAl2O4spinel from inelastic neutron scattering and first-principles calculations

Physical Review B ◽

10.1103/physrevb.66.144301 ◽

2002 ◽

Vol 66 (14) ◽

Cited By ~ 43

Author(s):

C. M. Fang ◽

C.-K. Loong ◽

G. A. de Wijs ◽

G. de With

Keyword(s):

Neutron Scattering ◽

First Principles ◽

Phonon Spectrum ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

First Principles Calculations

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Electron–Phonon Coupling in Luminescent Europium-Doped Hydride Perovskites Studied by Luminescence Spectroscopy, Inelastic Neutron Scattering, and First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b01011 ◽

2018 ◽

Vol 122 (19) ◽

pp. 10501-10509 ◽

Cited By ~ 10

Author(s):

Gauthier Lefevre ◽

Alexander Herfurth ◽

Holger Kohlmann ◽

Adlane Sayede ◽

Thomas Wylezich ◽

...

Keyword(s):

Neutron Scattering ◽

First Principles ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Luminescence Spectroscopy ◽

First Principles Calculations ◽

Phonon Coupling ◽

Electron Phonon Coupling

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Inelastic neutron scattering spectra in f-electron compounds: first-principles calculations

Applied Physics A ◽

10.1007/s003390201630 ◽

2002 ◽

Vol 74 (0) ◽

pp. s772-s774 ◽

Cited By ~ 1

Author(s):

M. Divi? ◽

J. Rusz

Keyword(s):

Neutron Scattering ◽

First Principles ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

First Principles Calculations ◽

Scattering Spectra ◽

Electron Compounds

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On the Structural Transformation of Ni/BaH2 During a N2-H2 Chemical Looping Process for Ammonia Synthesis: A Joint In Situ Inelastic Neutron Scattering and First-Principles Simulation Study

Topics in Catalysis ◽

10.1007/s11244-021-01445-w ◽

2021 ◽

Author(s):

Jisue Moon ◽

Yongqiang Cheng ◽

Luke Daemen ◽

Eric Novak ◽

Anibal J. Ramirez-Cuesta ◽

...

Keyword(s):

Neutron Scattering ◽

Structural Transformation ◽

Simulation Study ◽

First Principles ◽

Ammonia Synthesis ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Chemical Looping

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Anharmonic lattice dynamics ofAg2Ostudied by inelastic neutron scattering and first-principles molecular dynamics simulations

Physical Review B ◽

10.1103/physrevb.89.054306 ◽

2014 ◽

Vol 89 (5) ◽

Cited By ~ 23

Author(s):

Tian Lan ◽

Chen W. Li ◽

J. L. Niedziela ◽

Hillary Smith ◽

Douglas L. Abernathy ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Lattice Dynamics ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Anharmonic Lattice ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Spin-phonon coupling and high-pressure phase transitions ofRMnO3(R=Caand Pr): An inelastic neutron scattering and first-principles study

Physical Review B ◽

10.1103/physrevb.93.214306 ◽

2016 ◽

Vol 93 (21) ◽

Cited By ~ 4

Author(s):

S. K. Mishra ◽

M. K. Gupta ◽

R. Mittal ◽

A. I. Kolesnikov ◽

S. L. Chaplot

Keyword(s):

High Pressure ◽

Phase Transitions ◽

Neutron Scattering ◽

First Principles ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

High Pressure Phase ◽

Phonon Coupling ◽

First Principles Study ◽

Pressure Phase

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