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Items: 1 to 20 of 100

1.

p-electron magnetism in CdS doped with main group elements.

Bedolla PO, Gruber C, Mohn P, Redinger J.

J Phys Condens Matter. 2012 Nov 28;24(47):476002. doi: 10.1088/0953-8984/24/47/476002. Epub 2012 Oct 31.

PMID:
23111101
2.

Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).

Hafner J.

J Phys Condens Matter. 2008 Feb 13;20(6):060301. doi: 10.1088/0953-8984/20/06/060301. Epub 2008 Jan 24.

PMID:
21693862
3.

Room temperature ferromagnetism in Mn-doped silicon carbide from first-principles calculations.

Los A, Los V.

J Phys Condens Matter. 2010 Jun 23;22(24):245801. doi: 10.1088/0953-8984/22/24/245801. Epub 2010 Jun 1.

PMID:
21393790
4.

Defect charge states in Si doped hexagonal boron-nitride monolayer.

Mapasha RE, Molepo MP, Andrew RC, Chetty N.

J Phys Condens Matter. 2016 Feb 10;28(5):055501. doi: 10.1088/0953-8984/28/5/055501. Epub 2016 Jan 13.

PMID:
26760785
5.

Ferromagnetic interactions in hosted bipartite materials--generalized-double-exchange and generalized-superexchange interactions.

Andriotis AN, Lisenkov S, Menon M.

J Phys Condens Matter. 2011 Mar 2;23(8):086004. doi: 10.1088/0953-8984/23/8/086004. Epub 2011 Feb 9.

PMID:
21411907
6.

Spin-polarized structural, electronic, and magnetic properties of diluted magnetic semiconductors Cd(1-x)Mn(x)S and Cd(1-x)Mn(x)Se in zinc blende phase.

Nazir S, Ikram N, Tanveer M, Shaukat A, Saeed Y, Reshak AH.

J Phys Chem A. 2009 May 21;113(20):6022-7. doi: 10.1021/jp900698q.

PMID:
19438272
7.

Magnetic behavior and clustering effects in Mn-doped boron nitride sheets.

Mitran TL, Nicolaev A, Nemnes GA, Ion L, Antohe S.

J Phys Condens Matter. 2012 Aug 15;24(32):326003, 1-7. doi: 10.1088/0953-8984/24/32/326003. Epub 2012 Jul 12.

PMID:
22785224
8.

Electronic and magnetic properties of pristine and chemically functionalized germanene nanoribbons.

Pang Q, Zhang Y, Zhang JM, Ji V, Xu KW.

Nanoscale. 2011 Oct 5;3(10):4330-8. doi: 10.1039/c1nr10594a. Epub 2011 Sep 7.

PMID:
21897985
9.

Ab initio prediction of ferrimagnetism, exchange interactions and Curie temperatures in Mn₂TiZ Heusler compounds.

Meinert M, Schmalhorst JM, Reiss G.

J Phys Condens Matter. 2011 Jan 26;23(3):036001. doi: 10.1088/0953-8984/23/3/036001. Epub 2010 Dec 21.

PMID:
21406872
10.

NMR and NQR study of Si-doped (6,0) zigzag single-walled aluminum nitride nanotube as n or P-semiconductors.

Baei MT, Peyghan AA, Tavakoli K, Babaheydari AK, Moghimi M.

J Mol Model. 2012 Sep;18(9):4427-36. doi: 10.1007/s00894-012-1443-y. Epub 2012 May 16.

PMID:
22588584
11.

Search for new half-metallic ferromagnets in zinc blende CaSi and CaGe by first-principles calculations.

Gao GY, Yao KL, Liu ZL, Jiang JL, Yu LH, Shi YL.

J Phys Condens Matter. 2007 Aug 8;19(31):315222. doi: 10.1088/0953-8984/19/31/315222. Epub 2007 Jul 4.

PMID:
21694122
12.

Norbornyl cations of group 14 elements.

Müller T, Bauch C, Ostermeier M, Bolte M, Auner N.

J Am Chem Soc. 2003 Feb 26;125(8):2158-68.

PMID:
12590544
13.

Real space pseudopotential calculations for size trends in Ga- and Al-doped zinc oxide nanocrystals with wurtzite and zincblende structures.

Bobbitt NS, Sai N, Marom N, Kim M, Chelikowsky JR.

J Chem Phys. 2014 Sep 7;141(9):094309. doi: 10.1063/1.4893478.

PMID:
25194374
14.

Ab-initio simulations of materials using VASP: Density-functional theory and beyond.

Hafner J.

J Comput Chem. 2008 Oct;29(13):2044-78. doi: 10.1002/jcc.21057.

PMID:
18623101
15.

Magnetic Fe(n+1)AC(n) (n = 1, 2, 3, and A = Al, Si, Ge) phases: from ab initio theory.

Luo W, Ahuja R.

J Phys Condens Matter. 2008 Feb 13;20(6):064217. doi: 10.1088/0953-8984/20/6/064217. Epub 2008 Jan 24.

PMID:
21693879
16.

Spin-polarized density functional investigation into ferromagnetism in C-doped (ZnO)n clusters; n = 1-12, 16.

Sharma H, Singh R.

J Phys Condens Matter. 2011 Mar 16;23(10):106004. doi: 10.1088/0953-8984/23/10/106004. Epub 2011 Feb 21.

PMID:
21339580
17.

Dots versus antidots: computational exploration of structure, magnetism, and half-metallicity in boron-nitride nanostructures.

Du A, Chen Y, Zhu Z, Amal R, Lu GQ, Smith SC.

J Am Chem Soc. 2009 Dec 2;131(47):17354-9. doi: 10.1021/ja9071942.

PMID:
19929022
18.

Density functional calculations on structural materials for nuclear energy applications and functional materials for photovoltaic energy applications (abstract only).

Domain C, Olsson P, Becquart CS, Legris A, Guillemoles JF.

J Phys Condens Matter. 2008 Feb 13;20(6):064224. doi: 10.1088/0953-8984/20/6/064224. Epub 2008 Jan 24.

PMID:
21693886
19.

First principles study of Si-doped BC2N nanotubes.

Rupp CJ, Rossato J, Baierle RJ.

J Chem Phys. 2009 Mar 21;130(11):114710. doi: 10.1063/1.3089357.

PMID:
19317558
20.

Half-metallic and magnetic properties in nonmagnetic element embedded graphitic carbon nitride sheets.

Meng B, Xiao WZ, Wang LL, Yue L, Zhang S, Zhang HY.

Phys Chem Chem Phys. 2015 Sep 14;17(34):22136-43. doi: 10.1039/c5cp03794h. Epub 2015 Aug 10.

PMID:
26256953
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