Produções
Artigos Científicos | Teses e Dissertações | Apostilas
Artigos Científicos
1. Ipaves B, Justo JF, Sanyal B, Assali LVC. 2024.
Tuning the electronic and mechanical properties of two-dimensional diamond through N and B doping.
ACS Applied Electronic Materials 6: 386.
https://doi.org/10.1021/ACSAELM.3C01398
2. Souza OM, Assali LVC, Lalic MV, Araujo CM, Eriksson O, Petrilli HM, Klautau AB. 2024.
Charging behavior of ZnMn2O4 and LiMn2O4 in zinc- and lithium-ion battery: an ab initio study.
Journal of Physics-Energy 6: 025025.
3. Rocha-Rodrigues P, Miranda IP, Santos SSM, Oliveira GNP, Leal T, Marcondes ML, Correia JG, Assali LVC, Petrilli HM, Lopes AML, Araújo JP. 2024.
Probing Ca3Ti2O7 crystal structure at the atomic level: Insights from perturbed angular correlation spectroscopy and ab initio studies.
Physical Review B 109: 224101.
1. Ipaves B, Justo JF, Assali LVC. 2023.
Aluminum functionalized few-layer silicene as anode material for alkali metal ion batteries.
Molecular Systems Design & Engineering 8(3): 379.
2. Sousa OM, Sorgenfrei F, Assali LVC, Lalic MV, Klautau AB, Thunström P, Araujo CM, Eriksson O, Petrilli HM. 2023.
Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn2O4: An ab-initio study.
Journal of Physics and Chemistry of Solids 175: 111198.
3. Barbosa MCB, Da Silva EL, Lekshmi PN, Marcondes ML, Assali LVC, Petrilli HM, Lopes AML, Araújo JP.2023.
Pressure-induced phase transformations of quasi-2D Sr3Hf2O7.
Journal of Physical Chemistry C 127(31): 15435.
1. Ipaves B, Justo JF, Assali LVC. 2022.
Functionalized few-layer silicene nanosheets: stability, elastic, structural, and electronic properties.
Physical Chemistry Chemical Physics 24: 8705.
1. Santos SSM, Marcondes ML, Miranda IP, Rocha-Rodrigues P, Assali LVC, Lopes AML, Petrilli HM, Araújo JP. 2021.
Spontaneous electric polarization and electric field gradient in hybrid improper ferroelectrics: insights and correlations.
Journal of Materials Chemistry C 9:7005.
2. Marcondes ML, Santos SSM, Miranda IP, Rocha-Rodrigues P, Assali LVC, Lopes AML, Araújo JP, Petrilli HM. 2021.
On the stability of calcium and cadmium based Ruddlesden-Popper and double perovskite structures.
Journal of Materials Chemistry C, 9:, 15074.
3. Da Silva EL, Gerami AM, Lekshmi PN, Marcondes ML, Assali LVC, Petrilli HM, Correia JG, Lopes AML, Araújo JP. 2021.
Group theory analysis to study phase transitions of quasi-2D Sr3Hf2O7.
Nanomaterials, 11:897.
1. Rocha-Rodrigues P, Santos SSM, Oliveira GNP, Leal T, Miranda IP, Dos Santos AM, Correia JG, Assali LVC, Petrilli HM, Araújo JP, Lopes AML. 2020.
Ca2MnO4 structural path: Following the negative thermal expansion at the local scale.
Physical Review B 102: 104115.
2. Marcondes ML, Santos SSM, Miranda IP, Rocha-Rodrigues P, Assali LVC, Lopes AML, Araújo JP, Petrilli HM. 2020.
Cadmium-based ferroelectrics with the Ruddlesden-Popper and double perovskite structures: a theoretical study.
Journal of Materials Chemistry C 8(41):14570.
3. Rocha-Rodrigues P, Santos SSM, Miranda IP, Olivera GNP, Coreia JG, Assali LVC, Petrilli HM, Araújo JP, Lopes AML. 2020.
Ca3Mn2O7 structural path unraveled by atomic-scale properties: A combined experimental and ab initio study.
Physical Review B101: 064103, 2020.
4. Santos SSM, Marcondes ML, Justo JF, Assali LVC. 2020.
Calcium carbonate at high pressures and high temperatures: A first-principles investigation.
Physics of the Earth and Planetary Interiors 299: 106327.
1. Santos SSM, Marcondes ML, Justo JF, Assali LVC. 2019.
Stability of calcium and magnesium carbonates at Earth's lower mantle thermodynamic conditions.
Physics of the Earth and Planetary Interiors 506: 1-7.
2. Ipaves B, Justo JF, Assali LVC. 2019.
Carbon-related bilayers: Nanoscale building blocks for self-assembly nanomanufacturing.
Journal of Physical Chemistry C, 123(37):23195.
3. Lopes AML, Teixeira RC, Moreira RP, Petrilli HM, Assali LVC, Araújo JP. 2019.
Monitoring LaMnO3 Jahn-Teller distortion via electric-field gradient ab-initio calculations.
Electronic Structure, 1(4): 045001.
1. Marcondes ML, Wentzcovitch RM, Assali LVC. 2018.
Importance of van der Waals interaction on structural, vibrational, and thermodynamic properties of NaCl.
Solid State Communications. 273: 11.
1. Lucatto B, Assali LVC, Pela RR, Marques M, Teles LK. 2017.
General procedure for the calculation of accurate defect excitation energies from DFT-1/2 band structures: The case of the NV− center in diamond.
Physical Review B 96: 075145.
1. Marcondes ML, Justo JF, Assali LVC. 2016.
Carbonates at high pressures: Possible carriers for deep carbon reservoirs in the Earth's lower mantle.
Physical Review B 94: 104112(1-9).
1. Borges PD, Scolfaro LMR, Assali LVC. 2015.
Complex centers of hydrogen in tin dioxide.
Theoretical Chemistry Accounts. 134(11):131:(1-7).
2. Machado WVM, Justo JF, Assali LVC. 2015.
Iron and manganese-related magnetic centers in hexagonal silicon carbide: A possible roadmap for spintronic devices.
Journal of Applied Physics 118(4):045704.
1. Sodré N, Garcia JC, Assali LVC, Gonzalez-Ormeño PG, Blaha P, Petrilli HM, Schön CG. 2013.
Intrinsic uncertainty on ab initio phase diagram and compound formation energy calculations: BCC Mo-Fe as a test case.
Physica Status Solidi (b). 250(1):77-85.
2. Larico R, Justo JF, Assali LVC. 2013.
Iron in magnesium oxide at high pressures: a first principles theoretical investigation.
Physica Status Solidi (b). 250(4):750-754.
3. Caroena G, Machado WVM, Justo JF, Assali LVC. 2013.
Lanthanide impurities in wide bandgap semiconductors: A possible roadmap for spintronic devices.
Applied Physics Letters. 102(6):062101.
4. Larico R, Assali LVC, Justo JF. 2013.
Spin states of iron impurities in magnesium oxide under pressure: A possible intermediate state.
Physical Review B. 87(16)
5. Borges PD, Scolfaro LMR, Alves HWL, da Silva EF, Assali LVC. 2013.
Theoretical study of the influence of vacancies in the magnetic stability of V-, Cr-, and Mn-doped SnO2.
Applied Surface Science. 267:115-118.
1. Caroena G, Justo JF, Machado WVM, Assali LVC. 2012.
Rare-earth impurities in gallium nitride: The role of the Hubbard potential.
Diamond and Related Materials. 27-28:64-67.
2. Darriba GN, Renteria M, Petrilli HM, Assali LVC. 2012.
Site localization of Cd impurities in sapphire
Physical Review B. 86(7)
3. Garcia JC, Assali LVC, Justo JF. 2012.
The Structural and Electronic Properties of Tin Oxide Nanowires: An Ab Initio Investigation.
The Journal of Physical Chemistry C. 116(24):13382-13387.
4. Borges PD, Scolfaro LMR, Alves HWL, da Silva EF, Assali LVC. 2012.
Study of the oxygen vacancy influence on magnetic properties of Fe- and Co-doped SnO2 diluted alloys.
Nanoscale Research Letters. 7(1):540.
1. Assali LVC, Machado WVM, Justo JF. 2011.
3d transition metal impurities in diamond: Electronic properties and chemical trends.
Physical Review B. 84(15)
2. Borges PD, Scolfaro LMR, Alves HWL, da Silva EF, Assali LVC. 2011.
Electronic and magnetic properties of SnO2/CrO2 thin superlattices.
Nanoscale Research Letters. 6(1):146.
3. Garcia JC, de Lima DB, Assali LVC, Justo JF. 2011.
Group IV Graphene- and Graphane-Like Nanosheets.
The Journal of Physical Chemistry C. 115(27):13242-13246.
4. Assali LVC, Petrilli HM, Capaz RB, Koiller B, Hu XD, Das Sarma S. 2011.
Hyperfine interactions in silicon quantum dots.
Physical Review B. 83(16)
5. Borges PD, Scolfaro LMR, Alves HWL, da Silva EF, Assali LVC. 2011.
Magnetic and electronic properties of Sn 1–x Cr x O2 diluted alloys.
Materials Science and Engineering: B. 176(17):1378-1381.
6. Garcia JC, Machado WVM, Assali LVC, Justo JF. 2011.
Transition metal atoms encapsulated in adamantane molecules.
Diamond and Related Materials. 20(8):1222-1224.
1. Garcia JC, Justo JF, Machado WVM, Assali LVC. 2010.
Boron and nitrogen functionalized diamondoids: A first principles investigation.
Diamond and Related Materials. 19(7-9):837-840.
2. Garcia JC, Assali LVC, Machado WVM, Justo JF. 2010.
Crystal engineering using functionalized adamantane.
Journal of Physics: Condensed Matter. 22(31):315303.
3. Garcia JC, Justo JF, Machado WVM, Assali LVC. 2010.
Structural, Electronic, and Vibrational Properties of Amino-adamantane and Rimantadine Isomers.
The Journal of Physical Chemistry A. 114(44):11977-11983.
1. Larico R, Justo JF, Machado WVM, Assali LVC. 2009.
Electronic properties and hyperfine fields of nickel-related complexes in diamond.
Physical Review B. 79(11)
2. Garcia JC, Justo JF, Machado WVM, Assali LVC. 2009.
Functionalized adamantane: Building blocks for nanostructure self-assembly.
Physical Review B. 80(12)
3. Assali LVC, Machado WVM, Justo JF. 2009.
Trends on 3d transition metal impurities in diamond.
Physica B: Condensed Matter. 404(23-24):4515-4517.
1. Larico R, Assali LVC, Machado WVM, Justo JF. 2008.
Cobalt-related impurity centers in diamond: electronic properties and hyperfine parameters.
Journal of Physics: Condensed Matter. 20(41):415220.
1. Assali LVC, Machado WVM, Larico R, Justo JF. 2007.
Cobalt in diamond: An ab initio investigation.
Diamond and Related Materials. 16(4-7):819-822.
2. Justo JF, Machado WVM, Assali LVC. 2007.
Electronic and magnetic properties of Mn and Fe impurities in III-nitride semiconductors.
Diamond and Related Materials. 16(4-7):1429-1432.
3. Menezes RD, Justo JF, Assali LVC. 2007.
Energetics of silicon nanowires: a molecular dynamics investigation.
Physica Status Solidi (a). 204(4):951-955.
4. Justo JF, Menezes RD, Assali LVC. 2007.
Stability and plasticity of silicon nanowires: The role of wire perimeter.
Physical Review B. 75(4)
1. Larico R, Justo JF, Machado WVM, Assali LVC. 2006.
Band gap states of interstitial nickel-complexes in diamond.
Physica B: Condensed Matter. 376-377:292-295.
2. Justo JF, Machado WVM, Assali LVC. 2006.
Behavior of 3d-transition metals in different SiC polytypes.
Physica B: Condensed Matter. 376-377:378-381.
3. Assali LVC, Machado WVM, Justo JF. 2006.
Manganese impurities in boron nitride.
Applied Physics Letters. 89(7):072102.
4. Larico R, Machado WVM, Justo JF, Assali LVC. 2006.
Microscopic structure of nickel-dopant centers in diamond.
Brazilian Journal of Physics. 36(2a):267-269.
5. Ayres F, Assali LVC, Machado WVM, Justo JF. 2006.
Role of intrinsic defects in the electronic and optical properties of α-HgI2.
Applied Physics Letters. 88(1):011918.
1. Machado WVM, Justo JF, Assali LVC. 2005.
3d-Transition Metals in Cubic and Hexagonal Silicon Carbide.
Materials Science Forum. 483-485:531-534.
2. da Silva CRS, Justo JF, Pereyra I, Assali LVC. 2005.
A first principles investigation on hypothetical crystalline phases of silicon oxycarbide.
Diamond and Related Materials. 14(3-7):1142-1145.
3. Assali LVC, Machado WVM, Justo JF. 2005.
Manganese Impurity in Boron Nitride and Gallium Nitride.
Materials Science Forum. 483-485:1047-1050.
4. Assali LVC, Larico R, Machado WVM, Justo JF. 2005.
Nickel-Vacancy Complexes in Diamond: An Ab-Initio Investigation.
Materials Science Forum. 483-485:1043-1046.
5. Justo JF, da Silva CRS, Pereyra I, Assali LVC. 2005.
Structural and Electronic Properties of Si1-xCxO2.
Materials Science Forum. 483-485:577-580.
6. Larico R, Machado WVM, Assali LVC, Justo JF. 2005.
A theoretical model for the nickel-related defect centers in diamond.
Diamond and Related Materials. 14(3-7):380-382.
1. Nunes RW, Assali LVC, Justo JF. 2004.
Ab initio investigations on the dislocation core properties in zinc-blende semiconductors.
Computational Materials Science. 30(1-2):67-72.
2. Larico R, Justo JF, Machado WVM, Assali LVC. 2004.
Electronic properties of isolated nickel in diamond.
Brazilian Journal of Physics. 34(2b):669-671.
3. Larico R, Assali LVC, Machado WVM, Justo JF. 2004.
Erratum: “Isolated nickel impurities in diamond: A microscopic model for the electrically active centers” [Appl. Phys. Lett. 84, 720 (2004)].
Applied Physics Letters. 85(25):6293.
3. Ayres F, Assali LVC, Machado WVM, Justo JF. 2004.
A first principles investigation of mercuric iodide: bulk properties and intrinsic defects.
Brazilian Journal of Physics. 34(2b):681-683.
4. Larico R., Assali LVC, Machado WVM, Justo JF. 2004.
Isolated nickel impurities in diamond: A microscopic model for the electrically active centers.
Applied Physics Letters. 84(5):720.
5. Larico R, Assali LVC, Machado WVM, Justo JF. 2004.
Nickel impurities in diamond: a FP-LAPW investigation.
Computational Materials Science. 30(1-2):62-66.
6. Assali LVC, Machado WVM, Justo JF. 2004.
Structural and electronic properties of 3d transition metal impurities in silicon carbide.
Physical Review B. 69(15)
7. Barbosa KO, Assali LVC, Machado WVM, Justo JF. 2004.
Structural and electronic properties of Ti impurities in SiC: an ab initio investigation.
Computational Materials Science. 30(1-2):57-61.
8. Assali LVC, Machado WVM, Justo JF. 2004.
Titanium impurities in silicon, diamond, and silicon carbide.
Brazilian Journal of Physics. 34(2b):602-604.
1. Larico R, Justo JF, Machado WVM, Assali LVC. 2003.
An ab initio investigation on nickel impurities in diamond.
Physica B: Condensed Matter. 340-342:84-88
2. Ayres F, Machado WVM, Justo JF, Assali LVC. 2003.
Defects in mercuric iodide: an APW investigation.
Physica B: Condensed Matter. 340-342:918-922.
3. Assali LVC, Gan F, Kimerling LC, Justo JF. 2003.
Electronic structure of light emitting centers in Er doped Si.
Applied Physics A: Materials Science & Processing. 76(6):991-997.
4. Assali LVC, Machado WVM, Justo JF. 2003.
Transition metal impurities in 3C-SiC and 2H-SiC.
Physica B: Condensed Matter. 340-342:116-120.
1. Justo JF, Nunes RW, Assali LVC. 2002.
Microscopic structure of the 90° and 30 ° partial dislocations in gallium arsenide.
Journal of Physics: Condensed Matter. 14(48):12749-12754.
2. Zhao S, Justo JF, Assali LVC, Kimerling LC. 2002.
Structure and bonding of iron-acceptor pairs in silicon.
Brazilian Journal of Physics. 32(2a):418-420.
1. Justo JF, Assali LVC. 2001.
Electrically active centers in partial dislocations in semiconductors.
Physica B: Condensed Matter. 308-310:489-492.
2. Barbosa KO, Machado WVM, Assali LVC. 2001.
First-principles studies of Ti impurities in SiC.
Physica B: Condensed Matter. 308-310:726-729.
3. Zhao S, Assali LVC, Justo JF, Gilmer GH, Kimerling LC. 2001.
Iron–acceptor pairs in silicon: Structure and formation processes.
Journal of Applied Physics. 90(6):2744.
4. Justo JF, Assali LVC. 2001.
Reconstruction defects on partial dislocations in semiconductors.
Applied Physics Letters. 79(22):3630.
1. Capaz RB, Assali LVC, Kimerling LC, Cho K, Joannopoulos JD. 1999.
"Ab initio" studies of hydrogen-enhanced oxygen diffusion in silicon.
Brazilian Journal of Physics. 29(4):611-615.
2. Justo JF, Assali LVC. 1999.
Eletronic properties of copper-3d transition-metal pairs in silicon.
International Journal of Modern Physics B. 13(18):2387-2396.
2. Capaz RB, Assali LVC, Kimerling LC, Cho K, Joannopoulos JD. 1999.
Mechanism for hydrogen-enhanced oxygen diffusion in silicon.
Physical Review B. 59(7):4898-4900.
1. Assali LVC, Justo JF. 1998.
Electronic properties and hyperfine parameters of gold–3d transition-metal impurity pairs in silicon.
Physical Review B. 58(7):3870-3878.
2. Michel J, Assali LVC, Morse MT, Kimerling LC. 1998.
Erbium in silicon.
Semiconductors and Semimetals. 49:111-156.
1. França EJ, Assali LVC. 1997.
Chemical trends in electronic properties of arsenic vacancy-3d transition metal pairs in gallium arsenide.
Materials Science Forum. 258-263:893-898.
1. Justo JF, Assali LVC. 1997.
Chemical trends in electronic properties of gold 3d transition metal impurity pairs in silicon.
DEFECTS AND DIFFUSION IN SILICON PROCESSING Série de livros: MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS . 469:511-516.
3. Zhao S, Smith AL, Ahn SH, Norga GJ, Platero MT, Nakashima H, Assali LVC, Michel J, Kimerling LC. 1997.
Iron in p-Type Silicon: A Comprehensive Model.
Materials Science Forum. 258-263:429-436.
1. Gan F, Assali LVC, Kimerling LC. 1995.
Electronic Structure of Erbium Centers in Silicon.
Materials Science Forum. 196-201:579-584.
2. Zhao S, Assali LVC, Kimerling LC. 1995.
The Structure and Bonding of Iron-Acceptor Pairs in Silicon.
Materials Science Forum. 196-201:1333-1338.
1. Orellana WM, Assali LVC. 1994.
Electronic states of copper-related impurities in germanium.
Brazilian Journal of Physics . 24(1):390-398.
2. Orellana WM, Assali LVC. 1994.
Electronic structure of copper-related defects in germanium.
Materials Science Forum. 143-147:779-784.
1. Leite JR, Assali LVC, Lino AT. 1992.
Electronic states of Fe4 and Mn4 clusters in silicon.
Materials Science Forum. 83-87:221-226.
2. Assali LVC, Leite JR. 1992.
Theoretical interpretation of EPR measurements on the iron-shallow acceptor pairs in silicon.
Materials Science Forum. 83-87:143-148.
1. Assali LVC, Leite JR. 1989.
Bistability of Iron-Group III Acceptor Pairs in Silicon.
Materials Science Forum. 38-41:409-414.
2. Lino AT, Leite JR, Assali LVC, Gomes VMS. 1989.
Electronic states of Mn4 complex cluster in silicon.
International Journal of Quantum Chemistry . 36(S23):701-708.
2. da Silva ECF, Assali LVC, Leite JR. 1989.
Hydrogen passivation of shallow donors in silicon.
International Journal of Quantum Chemistry. 36(S23):693-699.
3. Assali LVC, Gomes VMS, Leite JR, Chacham H, Alves JLA. 1989.
Shallow acceptor action of a C-H pair in silicon and germanium .
NSTITUTE OF PHYSICS CONFERENCE SERIES. 95 :453-458.
1. Leite JR, Assali LVC, Gomes VMS. 1988.
Electronic structure of complex defects in silicon.
Lecture Notes in Physics. 301:75-94.
2. da Silva ECF, Assali LVC, Leite JR, Dal Pino A. 1988.
Vibrational-mode theory of acceptor-hydrogen complexes in silicon.
Physical Review B. 37(6):3113-3116.
1. Assali LVC, Leite JR. 1987.
Electronic properties of the iron-boron impurity pair in silicon.
Physical Review B. 36(2):1296-1299.
2. Leite JR, Assali LVC. 1987.
Electronic structure of hydrogen in silicon.
Anais da Academia Brasileira de Ciências. 59(1-2):130-131.
2. Assali LVC, Leite JR. 1987.
Ground state electronic properties of Fe-B complex pair in silicon.
International Journal of Quantum Chemistry. 32(S21):89-97.
1. Gomes VMS, Assali LVC, Leite JR. 1986.
Ab-initio MO electronic structure calculations of defect-pair complexes in silicon.
International Journal of Quantum Chemistry. 30(S20):749-761.
2. Assali LVC, Leite JR. 1986.
Assali and Leite respond.
Physical Review Letters. 56(4):403-403.
3. Assali LVC, Leite JR. 1986.
Electronic structure of the Au-Mn pair complex in silicon.
Solid State Communications. 58(9):577-580.
3. Assali LVC, Leite JR. 1986.
Theoretical model of transition metal-shallow acceptor impurity pairs in silicon.
Materials Science Forum. 10-12:55-60.
1. Gomes VMS, Assali LVC, Leite JR, Fazzio A, Caldas MJ. 1985.
Defect-molecule parameters for the divacancy in silicon.
Solid State Communications. 53(10):841-844.
2. Assali LVC, Leite JR. 1985.
Microscopic mechanism of hydrogen passivation of acceptor shallow levels in silicon.
Physical Review Letters. 55(9):980-982.
3. Alves JLA, Leite JR, Gomes VMS, Assali LVC. 1985.
Microscopic models of Hg+, Auo and Pt - isoelectronic interstitial impurities in silicon.
Solid State Communications. 55(4):333-337.
3. Assali LVC, Leite JR, Fazzio A. 1985.
Theoretical model of the Au-Fe complex in silicon.
Physical Review B. 32(12):8085-8091.
1. Gomes VMS, Assali LVC, Leite JR, Caldas MJ, Fazzio A. 1984.
Electronic structure calculation of V2+O2 complexes in silicon.
Solid State Communications. 49(6):537-539.
2. Alves JLA, Leite JR, Assali LVC, Gomes VMS, daSilva CETG. 1984.
Electronic structure of gold substitutional impurity in silicon.
Journal of Physics C: Solid State Physics. 17(29):L771-L774.