Ab initio
 calculations of carbon and boron nitride allotropes and their structural phase transitions using periodic coupled cluster theory

Thomas Gruber; Andreas Grüneis

doi:10.1103/physrevb.98.134108

Ab initio calculations of carbon and boron nitride allotropes and their structural phase transitions using periodic coupled cluster theory

Physical Review B ◽

10.1103/physrevb.98.134108 ◽

2018 ◽

Vol 98 (13) ◽

Cited By ~ 8

Author(s):

Thomas Gruber ◽

Andreas Grüneis

Keyword(s):

Phase Transitions ◽

Boron Nitride ◽

Ab Initio Calculations ◽

Ab Initio ◽

Structural Phase ◽

Coupled Cluster ◽

Structural Phase Transitions ◽

Coupled Cluster Theory ◽

Cluster Theory

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Ab initio calculations of spectroscopic properties of Cr5+ using coupled-cluster theory

Indian Journal of Physics ◽

10.1007/s12648-015-0754-0 ◽

2015 ◽

Vol 90 (4) ◽

pp. 373-380 ◽

Cited By ~ 10

Author(s):

N. N. Dutta ◽

S. Majumder

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Spectroscopic Properties ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory

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Possibilities of a Simplified Approach to Studying the Features of Structural Phase Transitions in H-Bonded Ferroelectrics with the use of Ab Initio Calculations

Russian Journal of Inorganic Chemistry ◽

10.1134/s0036023621050041 ◽

2021 ◽

Vol 66 (5) ◽

pp. 707-713

Author(s):

S. P. Dolin ◽

T. Yu. Mikhaylova ◽

N. N. Breslavskaya

Keyword(s):

Phase Transitions ◽

Ab Initio Calculations ◽

Ab Initio ◽

Structural Phase ◽

Structural Phase Transitions ◽

Simplified Approach

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A study of structural phase transitions and optoelectronic properties of perovskite-type hydride MgFeH3: ab initio calculations

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/ab1c9e ◽

2019 ◽

Vol 31 (30) ◽

pp. 305401 ◽

Cited By ~ 2

Author(s):

Mustafa Kurban ◽

Cihan Kürkçü ◽

Çağatay Yamçıçıer ◽

Fahrettin Göktaş

Keyword(s):

Phase Transitions ◽

Ab Initio Calculations ◽

Ab Initio ◽

Structural Phase ◽

Optoelectronic Properties ◽

Structural Phase Transitions ◽

Perovskite Type

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Structural phase transitions in malononitrile, CH2(CN)2: crystal structure of the δ phase by neutron powder diffraction, and ab initio calculations of the structures and phonons of the α and δ phases

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/ab11a1 ◽

2019 ◽

Vol 31 (25) ◽

pp. 255401

Author(s):

Lei Tan ◽

Keith Refson ◽

Martin T Dove

Keyword(s):

Crystal Structure ◽

Phase Transitions ◽

Ab Initio Calculations ◽

Ab Initio ◽

Powder Diffraction ◽

Structural Phase ◽

Neutron Powder Diffraction ◽

Structural Phase Transitions ◽

Δ Phase

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Ab Initio Statistical Mechanics of Structural Phase Transitions

Modern Problems in Condensed Matter Sciences - Electronic Phase Transitions ◽

10.1016/b978-0-444-88885-3.50008-1 ◽

1992 ◽

pp. 135-175 ◽

Cited By ~ 2

Author(s):

K.M. RABE ◽

J.D. JOANNOPOULOS

Keyword(s):

Phase Transitions ◽

Statistical Mechanics ◽

Ab Initio ◽

Structural Phase ◽

Structural Phase Transitions

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AB–INITIO MOLECULAR DYNAMICS SIMULATION OF STRUCTURAL PHASE TRANSITIONS

Progress in Computational Physics of Matter ◽

10.1142/9789814261319_0001 ◽

1995 ◽

pp. 1-42 ◽

Cited By ~ 1

Author(s):

PAOLO FOCHER ◽

GUIDO L. CHIAROTTI

Keyword(s):

Molecular Dynamics ◽

Phase Transitions ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Structural Phase ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Structural Phase Transitions

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Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the β to ω transformation in titanium

Physical Review B ◽

10.1103/physrevb.100.104110 ◽

2019 ◽

Vol 100 (10) ◽

Cited By ~ 5

Author(s):

D. Korbmacher ◽

A. Glensk ◽

A. I. Duff ◽

M. W. Finnis ◽

B. Grabowski ◽

...

Keyword(s):

Phase Transitions ◽

Ab Initio ◽

Structural Phase ◽

Structural Phase Transitions

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A mean-field model for structural phase transitions based on ab initio band calculations

Philosophical Magazine B ◽

10.1080/13642810008208605 ◽

2000 ◽

Vol 80 (2) ◽

pp. 165-170

Author(s):

P. Mohn

Keyword(s):

Phase Transitions ◽

Ab Initio ◽

Field Model ◽

Structural Phase ◽

Mean Field ◽

Structural Phase Transitions ◽

Mean Field Model

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Ab-initio study of structural phase transitions and optoelectronic properties in BeH 2 at increasing pressure

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2016.02.001 ◽

2016 ◽

Vol 93 ◽

pp. 14-21 ◽

Cited By ~ 3

Author(s):

Vikas Nayak ◽

Udai Pratap Verma

Keyword(s):

Phase Transitions ◽

Ab Initio ◽

Structural Phase ◽

Optoelectronic Properties ◽

Ab Initio Study ◽

Structural Phase Transitions

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Ab initio molecular dynamics with equation-of-motion coupled-cluster theory: electronic absorption spectrum of ethylene

Chemical Physics Letters ◽

10.1016/s0009-2614(03)00847-9 ◽

2003 ◽

Vol 375 (3-4) ◽

pp. 299-308 ◽

Cited By ~ 34

Author(s):

Kyoung K. Baeck ◽

Todd J. Martinez

Keyword(s):

Molecular Dynamics ◽

Absorption Spectrum ◽

Ab Initio ◽

Electronic Absorption Spectrum ◽

Electronic Absorption ◽

Equation Of Motion ◽

Ab Initio Molecular Dynamics ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory

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