Density Functional Study of Calcium Nitride: Refined Geometries and Prediction of High-Pressure Phases

S. Rebecca Römer; Wolfgang Schnick; Peter Kroll

doi:10.1021/jp8077002

Density Functional Study of Calcium Nitride: Refined Geometries and Prediction of High-Pressure Phases

The Journal of Physical Chemistry C ◽

10.1021/jp8077002 ◽

2009 ◽

Vol 113 (7) ◽

pp. 2943-2949 ◽

Cited By ~ 7

Author(s):

S. Rebecca Römer ◽

Wolfgang Schnick ◽

Peter Kroll

Keyword(s):

High Pressure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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ChemInform Abstract: A Density Functional Study of Phosphorus Nitride P3N5: Refined Geometries, Properties, and Relative Stability of α-P3N5 and γ-P3N5 and a Further Possible High-Pressure Phase δ-P3N5 with Kyanite-Type Structure.

ChemInform ◽

10.1002/chin.200241002 ◽

2010 ◽

Vol 33 (41) ◽

pp. no-no

Author(s):

Peter Kroll ◽

Wolfgang Schnick

Keyword(s):

High Pressure ◽

Relative Stability ◽

Density Functional ◽

High Pressure Phase ◽

Type Structure ◽

Functional Study ◽

Density Functional Study ◽

Pressure Phase

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Density functional study of stability of high pressure phases in InP and InAs crystals

physica status solidi (b) ◽

10.1002/pssb.200945382 ◽

2009 ◽

Vol 247 (2) ◽

pp. 273-277 ◽

Cited By ~ 5

Author(s):

I. Lukačević ◽

D. Kirin ◽

P. K. Jha ◽

S. K. Gupta

Keyword(s):

High Pressure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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A Density Functional Study of Phosphorus Nitride P3N5: Refined Geometries, Properties, and Relative Stability of α-P3N5 and γ-P3N5 and a Further Possible High-Pressure Phase δ-P3N5 with Kyanite-Type Structure

Chemistry - A European Journal ◽

10.1002/1521-3765(20020802)8:15<3530::aid-chem3530>3.0.co;2-6 ◽

2002 ◽

Vol 8 (15) ◽

pp. 3530 ◽

Cited By ~ 37

Author(s):

Peter Kroll ◽

Wolfgang Schnick

Keyword(s):

High Pressure ◽

Relative Stability ◽

Density Functional ◽

High Pressure Phase ◽

Type Structure ◽

Functional Study ◽

Density Functional Study ◽

Pressure Phase

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High-pressure transitions in bulk mercury: a density functional study

Theoretical Chemistry Accounts ◽

10.1007/s00214-011-1023-8 ◽

2011 ◽

Vol 130 (2-3) ◽

pp. 455-462 ◽

Cited By ~ 11

Author(s):

S. Biering ◽

P. Schwerdtfeger

Keyword(s):

High Pressure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density functional study of the high-pressure behavior of Ta3N5

Physica B Condensed Matter ◽

10.1016/j.physb.2016.04.035 ◽

2016 ◽

Vol 494 ◽

pp. 7-12 ◽

Cited By ~ 1

Author(s):

Ji-Dong Zhang

Keyword(s):

High Pressure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Pressure Behavior

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A comparative density functional study of the high-pressure phases of solid ZnX, CdX, and HgX (X = S, Se, and Te): Trends and relativistic effects

The Journal of Chemical Physics ◽

10.1063/1.4730300 ◽

2012 ◽

Vol 137 (3) ◽

pp. 034705 ◽

Cited By ~ 11

Author(s):

S. Biering ◽

P. Schwerdtfeger

Keyword(s):

High Pressure ◽

Density Functional ◽

Relativistic Effects ◽

Functional Study ◽

Density Functional Study

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ChemInform Abstract: Novel High Pressure Phases of β-AlH3: A Density-Functional Study.

ChemInform ◽

10.1002/chin.200901002 ◽

2009 ◽

Vol 40 (1) ◽

Author(s):

P. Vajeeston ◽

P. Ravindran ◽

H. Fjellvaag

Keyword(s):

High Pressure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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A density functional study of the high-pressure chemistry of MSiN2(M = Be, Mg, Ca): prediction of high-pressure phases and examination of pressure-induced decomposition

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/21/27/275407 ◽

2009 ◽

Vol 21 (27) ◽

pp. 275407 ◽

Cited By ~ 11

Author(s):

S Rebecca Römer ◽

Peter Kroll ◽

Wolfgang Schnick

Keyword(s):

High Pressure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Induced Decomposition

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Novel High Pressure Phases of β-AlH3: A Density-Functional Study

Chemistry of Materials ◽

10.1021/cm800282b ◽

2008 ◽

Vol 20 (19) ◽

pp. 5997-6002 ◽

Cited By ~ 28

Author(s):

P. Vajeeston ◽

P. Ravindran ◽

H. Fjellvåg

Keyword(s):

High Pressure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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A Density Functional Study of Alkaline Earth Nitrides M3N2: Refined Geometries and High-Pressure Phases

Zeitschrift für anorganische und allgemeine Chemie ◽

10.1002/zaac.200870128 ◽

2008 ◽

Vol 634 (11) ◽

pp. 2072-2072

Author(s):

S. Rebecca Römer ◽

Peter Kroll ◽

Wolfgang Schnick

Keyword(s):

High Pressure ◽

Density Functional ◽

Alkaline Earth ◽

Functional Study ◽

Density Functional Study

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