First-Principles Electronic Structure, Chemical Bonding, and High-Pressure Phase Prediction of the Oxynitrides of Vanadium, Niobium, and Tantalum

Marck-Willem Lumey; Richard Dronskowski

doi:10.1002/zaac.200400535

First-Principles Electronic Structure, Chemical Bonding, and High-Pressure Phase Prediction of the Oxynitrides of Vanadium, Niobium, and Tantalum

Zeitschrift für anorganische und allgemeine Chemie ◽

10.1002/zaac.200400535 ◽

2005 ◽

Vol 631 (5) ◽

pp. 887-893 ◽

Cited By ~ 30

Author(s):

Marck-Willem Lumey ◽

Richard Dronskowski

Keyword(s):

High Pressure ◽

Electronic Structure ◽

Chemical Bonding ◽

First Principles ◽

High Pressure Phase ◽

Phase Prediction ◽

Pressure Phase

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First-Principles Electronic Structure, Chemical Bonding, and High-Pressure Phase Prediction of the Oxynitrides of Vanadium, Niobium, and Tantalum.

ChemInform ◽

10.1002/chin.200524007 ◽

2005 ◽

Vol 36 (24) ◽

Author(s):

Marck-Willem Lumey ◽

Richard Dronskowski

Keyword(s):

High Pressure ◽

Electronic Structure ◽

Chemical Bonding ◽

First Principles ◽

High Pressure Phase ◽

Phase Prediction ◽

Pressure Phase

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Crystal structure and chemical bonding of the high-pressure phase of MgAl 2 O 4 from first-principles calculations

Philosophical Magazine A ◽

10.1080/01418610210155762 ◽

2002 ◽

Vol 82 (15) ◽

pp. 2885-2894 ◽

Cited By ~ 1

Author(s):

C. M. Fang ◽

G. De With

Keyword(s):

Crystal Structure ◽

High Pressure ◽

Chemical Bonding ◽

First Principles ◽

High Pressure Phase ◽

First Principles Calculations ◽

Pressure Phase

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First principles study on electronic structure and optical properties of novel Na-hP4 high pressure phase

Transactions of Nonferrous Metals Society of China ◽

10.1016/s1003-6326(09)60262-4 ◽

2010 ◽

Vol 20 (6) ◽

pp. 1092-1096

Author(s):

Yi-min SHI ◽

Shao-long YE

Keyword(s):

High Pressure ◽

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

High Pressure Phase ◽

First Principles Study ◽

Pressure Phase

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First-principles prediction of the high-pressure phase transition and electronic structure of FeO: Implications for the chemistry of the lower mantle and core

Geophysical Research Letters ◽

10.1029/94gl03010 ◽

1995 ◽

Vol 22 (8) ◽

pp. 1001-1004 ◽

Cited By ~ 30

Author(s):

David M. Sherman ◽

Henri J. F. Jansen

Keyword(s):

Phase Transition ◽

High Pressure ◽

Electronic Structure ◽

First Principles ◽

Lower Mantle ◽

High Pressure Phase ◽

High Pressure Phase Transition ◽

Pressure Phase

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Crystal structure and chemical bonding of the high-pressure phase of MgAl2O4from first-principles calculations

Philosophical Magazine A ◽

10.1080/01418610208240072 ◽

2002 ◽

Vol 82 (15) ◽

pp. 2885-2894 ◽

Cited By ~ 1

Author(s):

C. M. Fang ◽

G. de With

Keyword(s):

Crystal Structure ◽

High Pressure ◽

Chemical Bonding ◽

First Principles ◽

High Pressure Phase ◽

First Principles Calculations ◽

Pressure Phase

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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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First-Principles Calculations of Electronic Band Structures of High Pressure Phase of Solid Oxygen.

The Review of High Pressure Science and Technology ◽

10.4131/jshpreview.7.178 ◽

1998 ◽

Vol 7 ◽

pp. 178-180 ◽

Cited By ~ 11

Author(s):

M. Otani ◽

K. Yamaguchi ◽

H. Miyagi ◽

N. Suzuki

Keyword(s):

High Pressure ◽

First Principles ◽

High Pressure Phase ◽

First Principles Calculations ◽

Band Structures ◽

Electronic Band ◽

Solid Oxygen ◽

Electronic Band Structures ◽

Pressure Phase

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First Principles Investigation of Electronic Property and High Pressure Phase Stability of SmN

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/29/cjcp1507143 ◽

2016 ◽

Vol 29 (2) ◽

pp. 219-222 ◽

Cited By ~ 1

Author(s):

Ai-min Hao ◽

Jing Bai ◽

Shao-hua Luo ◽

Xi-wei Qi

Keyword(s):

High Pressure ◽

Phase Stability ◽

Electronic Property ◽

First Principles ◽

High Pressure Phase ◽

Pressure Phase

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High-pressure phase transition and thermodynamic properties from first-principles calculations: Application to cubic copper iodide

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2017.10.016 ◽

2018 ◽

Vol 203 ◽

pp. 362-373 ◽

Cited By ~ 8

Author(s):

Nadhira Bioud ◽

Kamel Kassali ◽

Xiao-Wei Sun ◽

Ting Song ◽

Rabah Khenata ◽

...

Keyword(s):

Phase Transition ◽

High Pressure ◽

Thermodynamic Properties ◽

First Principles ◽

High Pressure Phase ◽

First Principles Calculations ◽

Copper Iodide ◽

High Pressure Phase Transition ◽

Pressure Phase

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Tetragonal high-pressure phase of InI predicted from first principles

Physica B Condensed Matter ◽

10.1016/j.physb.2011.11.005 ◽

2012 ◽

Vol 407 (3) ◽

pp. 398-402

Author(s):

Meiguang Zhang ◽

Haiyan Yan ◽

Gangtai Zhang ◽

Qun Wei ◽

Hui Wang

Keyword(s):

High Pressure ◽

First Principles ◽

High Pressure Phase ◽

Pressure Phase

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