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Literature DB >> 9985733

Population analysis of plane-wave electronic structure calculations of bulk materials.

Abstract

Year: 1996 PMID： 9985733 DOI： 10.1103/physrevb.54.16317

Source DB: PubMed Journal: Phys Rev B Condens Matter ISSN： 0163-1829

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29 in total

1. The effects of hydroxyl groups on Ca adsorption on rutile surfaces: a first-principles study.

Authors: Xiong Lu; Hong-ping Zhang; Yang Leng; Liming Fang; Shuxin Qu; Bo Feng; Jie Weng; Nan Huang
Journal: J Mater Sci Mater Med Date: 2009-07-29 Impact factor: 3.896

2. Structural, electronic, optical, and thermodynamic properties of hydrochlorinated Janus graphene: a first-principle study.

Authors: R Santosh; V Kumar
Journal: J Mol Model Date: 2019-09-03 Impact factor: 1.810

3. Bidimensional perovskite systems for spintronic applications.

Authors: Jorge Pilo; Álvaro Miranda; Alejandro Trejo; Eliel Carvajal; Miguel Cruz-Irisson
Journal: J Mol Model Date: 2017-10-24 Impact factor: 1.810

4. Electronic structure and optical properties of Cu-doping and Zn vacancy impurities in ZnTe.

Authors: Qing-Fang Li; Ge Hu; Qing She; Jing Yao; Wen-Jiang Feng
Journal: J Mol Model Date: 2013-06-25 Impact factor: 1.810

5. Alkaline-Earth Metal Effects on Physical Properties of Ferromagnetic AVO₃ (A = Ba, Sr, Ca, and Mg): Density Functional Theory Insights.

Authors: Md Mijanur Rahaman; Khandaker Monower Hossain; Mirza Humaun Kabir Rubel; A K M Azharul Islam; Seiji Kojima
Journal: ACS Omega Date: 2022-06-09

Population analysis of plane-wave electronic structure calculations of bulk materials.

1. The effects of hydroxyl groups on Ca adsorption on rutile surfaces: a first-principles study.

2. Structural, electronic, optical, and thermodynamic properties of hydrochlorinated Janus graphene: a first-principle study.

3. Bidimensional perovskite systems for spintronic applications.

4. Electronic structure and optical properties of Cu-doping and Zn vacancy impurities in ZnTe.

5. Alkaline-Earth Metal Effects on Physical Properties of Ferromagnetic AVO₃ (A = Ba, Sr, Ca, and Mg): Density Functional Theory Insights.

6. The Raman and IR vibration modes of metal pentazolate hydrates [Na(H₂O)(N₅)]·2H₂O and [Mg(H₂O)₆(N₅)₂]·4H₂O.

7. Synthesis, characterization and modelling of zinc and silicate co-substituted hydroxyapatite.

8. Theoretical Study of the Energetic Stability and Geometry of Terminated and B-Doped Diamond (111) Surfaces.

9. Nitrogen concentration driving the hardness of rhenium nitrides.

10. A novel stable binary BeB₂ phase [corrected].